(3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid

C17H18N2O3 — CID 951097

IUPAC(3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-16(21)11-15(18-12-13-7-3-1-4-8-13)17(22)19-14-9-5-2-6-10-14/h1-10,15,18H,11-12H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyFUQKUQDGYMRGGP-HNNXBMFYSA-N
MW298.34 g/mol
LogP2.26
Rot. Bonds7

About (3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid

(3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid (PubChem CID 951097) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid
PubChem CID951097
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-16(21)11-15(18-12-13-7-3-1-4-8-13)17(22)19-14-9-5-2-6-10-14/h1-10,15,18H,11-12H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyFUQKUQDGYMRGGP-HNNXBMFYSA-N
XLogP2.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylamino)-N-phenylpropanamide
CID 4877973
(2S)-2-(benzylamino)-N-phenylpropanamide
CID 2443956
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
(2R)-2-(benzylamino)-N,2-diphenylacetamide
CID 101449959
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(3R,4R)-3-(benzylamino)-4-hydroxypentanoic acid
CID 141366612
2-[(4-hydroxyphenyl)methylamino]butanedioic acid
CID 82364273
(2R)-2-(benzylamino)-N-(3-chlorophenyl)propanamide
CID 2608999
(2R)-2-formamido-N,3-diphenylpropanamide
CID 167282540

Frequently Asked Questions

What is the IUPAC name of (3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid (CID 951097) is (3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid is O=C(O)C[C@H](NCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of (3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid?
The InChIKey is FUQKUQDGYMRGGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-16(21)11-15(18-12-13-7-3-1-4-8-13)17(22)19-14-9-5-2-6-10-14/h1-10,15,18H,11-12H2,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid?
(3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid is sourced from PubChem (CID 951097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).