(2S)-2-(benzylamino)pentanedioic acid

• ChemBase ID: 295120
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(c1ccccc1)N[C@@H](CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CCC(=O)O)NCc1ccccc1
• InChI: InChI=1S/C12H15NO4/c14-11(15)7-6-10(12(16)17)13-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17)/t10-/m0/s1
• InChIKey: IHSNQUNHINYDDN-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(benzylamino)pentanedioic acid
• IUPAC Traditional name: (2S)-2-(benzylamino)pentanedioic acid
• Synonyms: (S)-N-Benzylglutamic acid

Database IDs

• CAS Number: 77539-18-5
• PubChem SID: 180680651
• PubChem CID: 11107380

CALCULATED PROPERTIES

• Acid pKa: 1.7335196
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3801165
• LogD (pH = 7.4): -4.1369762
• Log P: -1.2812585
• Molar Refractivity: 60.6749 cm^3
• Polarizability: 23.963095 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%