(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid

C18H19NO3 — CID 761482

IUPAC(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(C[C@@H](CC(=O)O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H19NO3/c1-13-7-9-14(10-8-13)11-15(12-17(20)21)18(22)19-16-5-3-2-4-6-16/h2-10,15H,11-12H2,1H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeySOJNKOLAFSNOGG-HNNXBMFYSA-N
MW297.35 g/mol
LogP3.27
Rot. Bonds6

About (3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid

(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (PubChem CID 761482) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
PubChem CID761482
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(C[C@@H](CC(=O)O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H19NO3/c1-13-7-9-14(10-8-13)11-15(12-17(20)21)18(22)19-16-5-3-2-4-6-16/h2-10,15H,11-12H2,1H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeySOJNKOLAFSNOGG-HNNXBMFYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
(2S)-2-benzyl-4-hydrazinyl-N-(4-methylphenyl)-4-oxobutanamide
CID 6940527
(2R)-2-benzyl-4-hydrazinyl-N-(4-methylphenyl)-4-oxobutanamide
CID 6940528
4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
2-bromo-N-(4-methylphenyl)-3-phenylpropanamide
CID 43845154
(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 7364016
(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
CID 7340434
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369
4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid
CID 15120735
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206

Frequently Asked Questions

What is the IUPAC name of (3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (CID 761482) is (3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is Cc1ccc(C[C@@H](CC(=O)O)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is SOJNKOLAFSNOGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-7-9-14(10-8-13)11-15(12-17(20)21)18(22)19-16-5-3-2-4-6-16/h2-10,15H,11-12H2,1H3,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 761482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).