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

• ChemBase ID: 155375
• Molecular Formular: C12H14N2O6
• Molecular Mass: 282.24936
• Monoisotopic Mass: 282.08518618
• SMILES: c1cc(c(cc1NC(=O)CC[C@@H](C(=O)O)N)C(=O)O)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)O)O)CC[C@@H](C(=O)O)N
• InChI: 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
• InChIKey: SXXQCQDCWZFRGY-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4S)-4-amino-4-carboxybutanamido]-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-[(4S)-4-amino-4-carboxybutanamido]-2-hydroxybenzoic acid
• Synonyms: L-Glutamic acid γ-(3-carboxy-4-hydroxyanilide)

Database IDs

• CAS Number: 74929-17-2
• MDL Number: MFCD00056729
• PubChem SID: 162249513; 24895015
• PubChem CID: 12873554

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.4727211
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.289092
• LogD (pH = 7.4): -5.2440605
• Log P: -1.8859223
• Molar Refractivity: 68.8021 cm^3
• Polarizability: 25.891544 Å^3
• Polar Surface Area: 149.95 Å^2

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C12H14N2O6