2-{[(benzyloxy)carbonyl]amino}butanedioic acid

• ChemBase ID: 139199
• Molecular Formular: C12H13NO6
• Molecular Mass: 267.23472
• Monoisotopic Mass: 267.07428714
• SMILES: c1ccc(cc1)COC(=O)NC(CC(=O)O)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)
• InChIKey: XYXYXSKSTZAEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}butanedioic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}butanedioic acid
• Synonyms: N-Cbz-D-aspartic acid; Z-D-Asp-OH; N-Benzyloxycarbonyl-D-aspartic acid; Z-DL-aspartic acid; Z-DL-Asp-OH; N-Cbz-DL-天冬氨酸

Database IDs

• CAS Number: 78663-07-7; 4515-21-3
• MDL Number: MFCD00063182; MFCD00063181
• Beilstein Number: 4701629; 2566464
• PubChem SID: 24890227; 162233447
• PubChem CID: 70855

CALCULATED PROPERTIES

• Acid pKa: 3.4672694
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5431607
• LogD (pH = 7.4): -4.6141987
• Log P: 0.94208765
• Molar Refractivity: 62.2127 cm^3
• Polarizability: 24.478523 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-117°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; 95%
• Empirical Formula (Hill Notation): C12H13NO6