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

• ChemBase ID: 134046
• Molecular Formular: C13H19ClN2O4
• Molecular Mass: 302.75396
• Monoisotopic Mass: 302.10333478
• SMILES: CC(C)C[C@@H](C(=O)Nc1ccc(c(c1)C(=O)O)O)N.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)Nc1ccc(c(c1)C(=O)O)O)N)C.Cl
• InChI: InChI=1S/C13H18N2O4.ClH/c1-7(2)5-10(14)12(17)15-8-3-4-11(16)9(6-8)13(18)19;/h3-4,6-7,10,16H,5,14H2,1-2H3,(H,15,17)(H,18,19);1H/t10-;/m0./s1
• InChIKey: BSVJWFHAORBGDY-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-2-amino-4-methylpentanamido]-2-hydroxybenzoic acid hydrochloride
• IUPAC Traditional name: 5-[(2S)-2-amino-4-methylpentanamido]-2-hydroxybenzoic acid hydrochloride
• Synonyms: L-Leucine 3-carboxy-4-hydroxyanilide hydrochloride

Database IDs

• CAS Number: 73801-31-7
• MDL Number: MFCD00058075
• PubChem SID: 24896522; 162228323
• PubChem CID: 16219599

CALCULATED PROPERTIES

• Acid pKa: 2.6148732
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.14985451
• LogD (pH = 7.4): -0.2003375
• Log P: -0.15039237
• Molar Refractivity: 71.6853 cm^3
• Polarizability: 27.072664 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C