(2S)-2-(4-benzoylanilino)propanoic acid

C16H15NO3 — CID 54396122

IUPAC(2S)-2-(4-benzoylanilino)propanoic acid
SMILESC[C@H](Nc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H15NO3/c1-11(16(19)20)17-14-9-7-13(8-10-14)15(18)12-5-3-2-4-6-12/h2-11,17H,1H3,(H,19,20)/t11-/m0/s1
InChIKeyVKBLQCDGTHFOLS-NSHDSACASA-N
MW269.30 g/mol
LogP2.80
Rot. Bonds5

About (2S)-2-(4-benzoylanilino)propanoic acid

(2S)-2-(4-benzoylanilino)propanoic acid (PubChem CID 54396122) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-2-(4-benzoylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-benzoylanilino)propanoic acid
PubChem CID54396122
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(2S)-2-(4-benzoylanilino)propanoic acid
SMILESC[C@H](Nc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H15NO3/c1-11(16(19)20)17-14-9-7-13(8-10-14)15(18)12-5-3-2-4-6-12/h2-11,17H,1H3,(H,19,20)/t11-/m0/s1
InChIKeyVKBLQCDGTHFOLS-NSHDSACASA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzoylanilino)propanoic acid
CID 23202897
2-(3-benzoylanilino)propanoic acid;hydrate
CID 23341865
4-[[(1R)-1-carboxyethyl]amino]benzoic acid
CID 45089845
2-anilinopropanoic acid;hydrochloride
CID 19096756
(2S)-2-(4-propan-2-ylanilino)propanoic acid
CID 40788300
2-anilino-1-phenylpropan-1-one
CID 577481
(2S)-2-(3-acetylanilino)propanoic acid
CID 121364926
[4-(2-hydroxypropylamino)phenyl]-phenylmethanone
CID 59712632
(2S)-2-anilinopropanoic acid;oxolane
CID 158034208
2-(4-chloroanilino)-1-phenylpropan-1-one
CID 14026529
butane-2,3-diol;diphenylmethanone
CID 175235923
(2S)-2-(4-sulfoanilino)propanoic acid
CID 87320516

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzoylanilino)propanoic acid?
The IUPAC name of (2S)-2-(4-benzoylanilino)propanoic acid (CID 54396122) is (2S)-2-(4-benzoylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(4-benzoylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(4-benzoylanilino)propanoic acid is C[C@H](Nc1ccc(C(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(4-benzoylanilino)propanoic acid?
The InChIKey is VKBLQCDGTHFOLS-NSHDSACASA-N. The full InChI is InChI=1S/C16H15NO3/c1-11(16(19)20)17-14-9-7-13(8-10-14)15(18)12-5-3-2-4-6-12/h2-11,17H,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-benzoylanilino)propanoic acid?
(2S)-2-(4-benzoylanilino)propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzoylanilino)propanoic acid is sourced from PubChem (CID 54396122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).