(3S)-3-{[(tert-butoxy)carbonyl]amino}-5-phenylpentanoic acid

• ChemBase ID: 39358
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: c1ccccc1CC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OC(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(11-14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
• InChIKey: MYWZFJXOLAXENE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-5-phenylpentanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-5-phenylpentanoic acid
• Synonyms: Boc-(S)-3-amino-5-phenylpentanoic acid; Boc-5-phenyl-L-β-norvaline; (S)-3-(Boc-amino)-5-phenylpentanoic acid; Boc-5-苯基-L-β-正缬氨酸; (S)-3-(Boc-氨基)-5-苯基戊酸

Database IDs

• CAS Number: 218608-84-5
• MDL Number: MFCD01076264
• PubChem SID: 24886945; 161002665
• PubChem CID: 2761611

CALCULATED PROPERTIES

• Acid pKa: 4.621038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.167212
• LogD (pH = 7.4): 0.39042625
• Log P: 3.0991046
• Molar Refractivity: 79.2146 cm^3
• Polarizability: 31.16966 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -1.5±0.5°, c = 1 in ethanol

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC); 95%
• Linear Formula: C6H5CH2CH2CH[NHCO2C(CH3)3]CH2CO2H

DETAILS

Sigma Aldrich - 76144

Packaging
500 mg in poly tube