(4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid

C13H16N2O4 — CID 88610853

IUPAC(4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid
SMILESCC(=O)c1ccc(NC(CC(=O)O)[C@H](N)C=O)cc1
InChIInChI=1S/C13H16N2O4/c1-8(17)9-2-4-10(5-3-9)15-12(6-13(18)19)11(14)7-16/h2-5,7,11-12,15H,6,14H2,1H3,(H,18,19)/t11-,12?/m1/s1
InChIKeyXFDLAXIUHRSQAC-JHJMLUEUSA-N
MW264.28 g/mol
LogP0.67
Rot. Bonds7

About (4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid

(4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid (PubChem CID 88610853) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid
PubChem CID88610853
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid
SMILESCC(=O)c1ccc(NC(CC(=O)O)[C@H](N)C=O)cc1
InChIInChI=1S/C13H16N2O4/c1-8(17)9-2-4-10(5-3-9)15-12(6-13(18)19)11(14)7-16/h2-5,7,11-12,15H,6,14H2,1H3,(H,18,19)/t11-,12?/m1/s1
InChIKeyXFDLAXIUHRSQAC-JHJMLUEUSA-N
XLogP0.67
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid
CID 88660996
(4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid
CID 88749705
1-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]ethanone
CID 114468361
1-[4-(1-methoxypropan-2-ylamino)phenyl]ethanone
CID 115576830
1-[4-(but-3-en-2-ylamino)phenyl]ethanone
CID 114468469
1-[4-(hexan-2-ylamino)phenyl]ethanone
CID 114468208
ethyl 2-(4-acetylanilino)propanoate
CID 62004850
1-[4-[(1-hydroxy-2-methylpropyl)amino]phenyl]ethanone
CID 142294720
2-(4-acetylanilino)-3-methoxypropanoic acid
CID 112518179
1-[4-(1-phenylpropylamino)phenyl]ethanone
CID 114468209
2-(4-acetylanilino)-N-methylpropanamide
CID 115573414
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid?
The IUPAC name of (4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid (CID 88610853) is (4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid.
What is the SMILES notation for (4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid?
The canonical SMILES for (4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid is CC(=O)c1ccc(NC(CC(=O)O)[C@H](N)C=O)cc1.
What is the InChIKey of (4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid?
The InChIKey is XFDLAXIUHRSQAC-JHJMLUEUSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(17)9-2-4-10(5-3-9)15-12(6-13(18)19)11(14)7-16/h2-5,7,11-12,15H,6,14H2,1H3,(H,18,19)/t11-,12?/m1/s1.
What are the key properties of (4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid?
(4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid is sourced from PubChem (CID 88610853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).