(2S)-2-amino-4-benzylpentanedioic acid

• ChemBase ID: 179993
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(=O)([C@@H](N)CC(C(=O)O)Cc1ccccc1)O
• Canonical SMILES: N[C@H](C(=O)O)CC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C12H15NO4/c13-10(12(16)17)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17)/t9?,10-/m0/s1
• InChIKey: ATCFYQUZTYQTJN-AXDSSHIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-benzylpentanedioic acid
• IUPAC Traditional name: (2S)-2-amino-4-benzylpentanedioic acid
• Synonyms: H-Glu(OBzl)-OH; gamma-Benzyl L-glutamate; H-Glu(OBzl)-OH; L-Glutamic acid 5-benzyl ester; L-谷氨酸5-苯苄酯

Database IDs

• CAS Number: 1676-73-9
• EC Number: 216-826-1
• MDL Number: MFCD00002633
• Beilstein Number: 1885646
• PubChem SID: 164235903
• PubChem CID: 22787902

CALCULATED PROPERTIES

• Acid pKa: 2.1759849
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1603913
• LogD (pH = 7.4): -3.9264479
• Log P: -1.1357805
• Molar Refractivity: 60.5582 cm^3
• Polarizability: 23.965048 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-165°C
• Optical Rotation: +23 (c=1 in acetic acid)

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%