(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid hydrate

• ChemBase ID: 102308
• Molecular Formular: C11H23NO5
• Molecular Mass: 249.30402
• Monoisotopic Mass: 249.15762284
• SMILES: O.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C.O
• InChI: InChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m0./s1
• InChIKey: URQQEIOTRWJXBA-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid hydrate
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid hydrate
• Synonyms: Boc-Leu-OH.xH2O; N-(tert-Butoxycarbonyl)-L-leucine hydrate; N-Boc-L-leucine hydrate; N-α-t-BOC-L-LEUCINE HYDRATE; N-Boc-L-亮氨酸水合物

Database IDs

• CAS Number: 13139-15-6
• EC Number: 236-073-2
• MDL Number: MFCD00066067
• Beilstein Number: 1711814
• PubChem SID: 162088394
• PubChem CID: 12373896

CALCULATED PROPERTIES

• Acid pKa: 4.1984906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8473822
• LogD (pH = 7.4): -0.86698675
• Log P: 2.1674962
• Molar Refractivity: 59.0439 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87°C
• Optical Rotation: -25 (c=2 in acetic acid)

Safety Information

• Storage Condition: 0°C
• TSCA Listed: 是

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02101073

Hydrate
Crystalline