(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid

C15H16N2O4 — CID 107822185

IUPAC(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C15H16N2O4/c18-9-6-13(15(20)21)16-14(19)11-4-3-5-12(10-11)17-7-1-2-8-17/h1-5,7-8,10,13,18H,6,9H2,(H,16,19)(H,20,21)/t13-/m0/s1
InChIKeyJGUKMURDZKYGGG-ZDUSSCGKSA-N
MW288.30 g/mol
LogP1.04
Rot. Bonds6

About (2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid (PubChem CID 107822185) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
PubChem CID107822185
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C15H16N2O4/c18-9-6-13(15(20)21)16-14(19)11-4-3-5-12(10-11)17-7-1-2-8-17/h1-5,7-8,10,13,18H,6,9H2,(H,16,19)(H,20,21)/t13-/m0/s1
InChIKeyJGUKMURDZKYGGG-ZDUSSCGKSA-N
XLogP1.04
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-pyrrol-1-ylbenzoyl)amino]propanoic acid
CID 54991443
2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644
(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid
CID 107821988
2-[[3-(dimethylamino)benzoyl]amino]-4-hydroxybutanoic acid
CID 61244556
(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 79009327
2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242361
3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 120694912
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
2-(2H-benzotriazole-5-carbonylamino)-4-hydroxybutanoic acid
CID 61243320

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid (CID 107822185) is (2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1cccc(-n2cccc2)c1.
What is the InChIKey of (2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid?
The InChIKey is JGUKMURDZKYGGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-9-6-13(15(20)21)16-14(19)11-4-3-5-12(10-11)17-7-1-2-8-17/h1-5,7-8,10,13,18H,6,9H2,(H,16,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 107822185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).