(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid

C13H16N2O4 — CID 25232805

IUPAC(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid
SMILESCC(=O)N(c1ccccc1)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-9(16)15(10-5-3-2-4-6-10)11(13(18)19)7-8-12(14)17/h2-6,11H,7-8H2,1H3,(H2,14,17)(H,18,19)/t11-/m0/s1
InChIKeyWTCFPIRZIWUBMK-NSHDSACASA-N
MW264.28 g/mol
LogP0.76
Rot. Bonds6

About (2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid

(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid (PubChem CID 25232805) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid
PubChem CID25232805
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid
SMILESCC(=O)N(c1ccccc1)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-9(16)15(10-5-3-2-4-6-10)11(13(18)19)7-8-12(14)17/h2-6,11H,7-8H2,1H3,(H2,14,17)(H,18,19)/t11-/m0/s1
InChIKeyWTCFPIRZIWUBMK-NSHDSACASA-N
XLogP0.76
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-amino-5-oxo-2-[N-(sulfomethyl)anilino]pentanoic acid
CID 150317196
(2S)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
(2S)-5-amino-2-[methylsulfonyl(trityl)amino]-5-oxopentanoic acid
CID 163323238
2-(N-acetyl-4-chloroanilino)butanoic acid
CID 22492313
5-amino-2-(dichloroamino)-5-oxopentanoic acid
CID 21446182
(2S)-2-(N-carbamoylanilino)propanoic acid
CID 54468578
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
N-[2-(N-acetylanilino)-2-aminoethyl]acetamide
CID 57313825
N-(3,4-dioxopentan-2-yl)-N-phenylacetamide
CID 15339252
2-[benzoyl(methyl)amino]pentanedioic acid
CID 174836682

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid (CID 25232805) is (2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid is CC(=O)N(c1ccccc1)[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid?
The InChIKey is WTCFPIRZIWUBMK-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9(16)15(10-5-3-2-4-6-10)11(13(18)19)7-8-12(14)17/h2-6,11H,7-8H2,1H3,(H2,14,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid?
(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 25232805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).