(2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H16ClNO4 — CID 3033106

IUPAC(2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H16ClNO4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyLEWUPPXPENCAKM-HNNXBMFYSA-N
MW333.77 g/mol
LogP3.26
Rot. Bonds6

About (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 3033106) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID3033106
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name(2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H16ClNO4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyLEWUPPXPENCAKM-HNNXBMFYSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 3033106) is (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is LEWUPPXPENCAKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 333.77 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 3033106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).