4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid

C17H16ClNO3 — CID 2204406

IUPAC4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
SMILESCCC(C(=O)Nc1cc(Cl)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H16ClNO3/c1-2-13(11-6-4-3-5-7-11)16(20)19-15-10-12(18)8-9-14(15)17(21)22/h3-10,13H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyVRZCIYJFUWKAOW-UHFFFAOYSA-N
MW317.77 g/mol
LogP4.17
Rot. Bonds5

About 4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid

4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid (PubChem CID 2204406) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
PubChem CID2204406
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
SMILESCCC(C(=O)Nc1cc(Cl)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H16ClNO3/c1-2-13(11-6-4-3-5-7-11)16(20)19-15-10-12(18)8-9-14(15)17(21)22/h3-10,13H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyVRZCIYJFUWKAOW-UHFFFAOYSA-N
XLogP4.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-4-chlorophenyl)-2-phenylbutanamide
CID 81272164
N-(3,5-dichloro-2-hydroxyphenyl)-2-phenylbutanamide
CID 107675571
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
(2R)-N-(2-fluorophenyl)-2-phenylbutanamide
CID 7313846
N-(2-fluorophenyl)-2-phenylbutanamide
CID 3897268
4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
CID 17341374
5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid
CID 2995296
N-(5-chloro-2-methoxyphenyl)-2-phenylpentanamide
CID 18169494
2-[[(2R)-2-phenylbutanoyl]amino]benzoate
CID 6957947
4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232020
4-chloro-2-[(2-phenylacetyl)amino]benzoic acid
CID 3880553
4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid
CID 141008024

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid (CID 2204406) is 4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid is CCC(C(=O)Nc1cc(Cl)ccc1C(=O)O)c1ccccc1.
What is the InChIKey of 4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid?
The InChIKey is VRZCIYJFUWKAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-2-13(11-6-4-3-5-7-11)16(20)19-15-10-12(18)8-9-14(15)17(21)22/h3-10,13H,2H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid?
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid has a molecular weight of 317.77 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 2204406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).