(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]pentanedioic acid

• ChemBase ID: 133794
• Molecular Formular: C16H20N2O7
• Molecular Mass: 352.3392
• Monoisotopic Mass: 352.12705099
• SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)C)OCc1ccccc1
• InChI: InChI=1S/C16H20N2O7/c1-10(14(21)18-12(15(22)23)7-8-13(19)20)17-16(24)25-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,17,24)(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1
• InChIKey: JMDKBDALNFZTOV-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]pentanedioic acid
• Synonyms: Z-Ala-Glu

Database IDs

• CAS Number: 102601-36-5
• MDL Number: MFCD00055832
• PubChem SID: 24892320; 162228071
• PubChem CID: 6992656

CALCULATED PROPERTIES

• Acid pKa: 3.3022304
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.9152162
• LogD (pH = 7.4): -5.8762546
• Log P: 0.69422984
• Molar Refractivity: 84.2651 cm^3
• Polarizability: 33.070072 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C