(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(2-phenylacetyl)oxy]propanoic acid hydrate

• ChemBase ID: 295735
• Molecular Formular: C16H23NO7
• Molecular Mass: 341.35632
• Monoisotopic Mass: 341.14745208
• SMILES: CC(C)(C)OC(=O)N[C@@H](COC(=O)Cc1ccccc1)C(=O)O.O
• Canonical SMILES: O=C(Cc1ccccc1)OC[C@@H](C(=O)O)NC(=O)OC(C)(C)C.O
• InChI: InChI=1S/C16H21NO6.H2O/c1-16(2,3)23-15(21)17-12(14(19)20)10-22-13(18)9-11-7-5-4-6-8-11;/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);1H2/t12-;/m0./s1
• InChIKey: ZCLZSMDGLGXQDR-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(2-phenylacetyl)oxy]propanoic acid hydrate
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[(2-phenylacetyl)oxy]propanoic acid hydrate
• Synonyms: Boc-Asp(OBzl)-OH; N-tert-Butoxycarbonyl-L-aspartic acid 4-benzyl ester; N-Boc-L-aspartic acid 4-benzyl ester; N-Boc-L-天冬氨酸-4-苄酯

Database IDs

• CAS Number: 7536-58-5
• EC Number: 231-406-8
• MDL Number: MFCD00065564
• PubChem SID: 180681266
• PubChem CID: 73995063

CALCULATED PROPERTIES

• Acid pKa: 3.7531466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3944836
• LogD (pH = 7.4): -1.1413332
• Log P: 2.1419413
• Molar Refractivity: 80.7874 cm^3
• Polarizability: 32.00902 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%