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

C17H16ClNO4 — CID 22309203

IUPAC3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cccc(Cl)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H16ClNO4/c18-14-8-4-7-13(9-14)10-15(16(20)21)19-17(22)23-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)
InChIKeyIWFZOONMJOMOIW-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.26
Rot. Bonds6

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

3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 22309203) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID22309203
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cccc(Cl)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H16ClNO4/c18-14-8-4-7-13(9-14)10-15(16(20)21)19-17(22)23-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)
InChIKeyIWFZOONMJOMOIW-UHFFFAOYSA-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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Related Compounds

(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-(3-fluorophenyl)propanoic acid
CID 156884176
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 156692064
benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 155550140
3-(3-bromo-4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103923172
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2R)-3-(3-chlorophenyl)-2-(cyclohexyloxycarbonylamino)propanoic acid
CID 58473863
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167714561
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 22309203) is 3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cccc(Cl)c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is IWFZOONMJOMOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c18-14-8-4-7-13(9-14)10-15(16(20)21)19-17(22)23-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21).
What are the key properties of 3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(3-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 3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 22309203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).