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Formula of Propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate (C20H22ClNO4)

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2D chemical structure image of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate
Chemical Formula C20H22ClNO4
Molecular Weight 375.84598 g/mol
IUPAC Name propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate
SMILES String CC(C)OC(=O)C(Cc1ccc(Cl)cc1)NC(=O)OCc2ccccc2
InChI InChI=1S/C20H22ClNO4/c1-14(2)26-19(23)18(12-15-8-10-17(21)11-9-15)22-20(24)25-13-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKey CEMLYKHHPTVOEG-SFHVURJKSA-N
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Chemical Formula Description

The propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate molecule contains a total of 48 atom(s). There are 22 Hydrogen atom(s), 20 Carbon atom(s), 1 Nitrogen atom(s), 4 Oxygen atom(s), and 1 Chlorine atom(s). A chemical formula of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate can therefore be written as:

C20H22ClNO4

The chemical formula of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

3D chemical structure image of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate
Ball-and-stick model of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate

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  • CAS #: 64-17-5
  • Formula: C2H5OH
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Additional Information for Identifying Propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate Molecule

  • InChI (IUPAC International Chemical Identifier) information of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate is:

    InChI=1S/C20H22ClNO4/c1-14(2)26-19(23)18(12-15-8-10-17(21)11-9-15)22-20(24)25-13-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,22,24)/t18-/m0/s1

    It can provide a standard way to encode the molecular information of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate is:

    InChIKey=CEMLYKHHPTVOEG-SFHVURJKSA-N

    The InChIKey may allow easier web searches for propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate, but it needs to be linked to the full InChI to get back to the original structure of the propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate

    The propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate including the registry numbers is given below, if available:



    None available.

Propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate?
C20H22ClNO4
How many atoms and what are they in the propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate structure?
48 atom(s) - 22 Hydrogen atom(s), 20 Carbon atom(s), 1 Nitrogen atom(s), 4 Oxygen atom(s), and 1 Chlorine atom(s)
How many chemical bonds and what are they in the propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate structure?
49 bond(s) - 27 non-H bond(s), 14 multiple bond(s), 9 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 ester(s) (aliphatic), and 1 (thio-) carbamate(s) (aliphatic)
What’s the molecular weight of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate?
375.84598 g/mol
What’s the SMILES string of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate?
CC(C)OC(=O)C(Cc1ccc(Cl)cc1)NC(=O)OCc2ccccc2
What’s the InChI of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate?
InChI=1S/C20H22ClNO4/c1-14(2)26-19(23)18(12-15-8-10-17(21)11-9-15)22-20(24)25-13-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,22,24)/t18-/m0/s1
What’s the InChIKey of propan-2-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)propanoate?
CEMLYKHHPTVOEG-SFHVURJKSA-N