5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid

C12H14N2O6 — CID 12873554

IUPAC5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C12H14N2O6/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15)7(5-6)11(17)18/h1,3,5,8,15H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeySXXQCQDCWZFRGY-QMMMGPOBSA-N
MW282.25 g/mol
LogP0.22
Rot. Bonds6

About 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid

5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 12873554) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
PubChem CID12873554
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C12H14N2O6/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15)7(5-6)11(17)18/h1,3,5,8,15H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeySXXQCQDCWZFRGY-QMMMGPOBSA-N
XLogP0.22
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
CID 131873945
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 43353116
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid
CID 108808740
(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid
CID 45275687
5-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxybenzoic acid
CID 79012462
5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid
CID 61159504
2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
CID 56967897
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039
5-(but-3-enoylamino)-2-hydroxybenzoic acid
CID 62685346
(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid
CID 14457220

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid (CID 12873554) is 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid is N[C@@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)C(=O)O.
What is the InChIKey of 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is SXXQCQDCWZFRGY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O6/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15)7(5-6)11(17)18/h1,3,5,8,15H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)/t8-/m0/s1.
What are the key properties of 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid?
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 0.22, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 12873554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).