(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-phenylbutanoic acid

• ChemBase ID: 39376
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(10-13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: ACKWQHCPHJQANL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-phenylbutanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutanoic acid
• Synonyms: Boc-L-beta-homophenylalanine; (S)-3-(Boc-amino)-4-phenylbutyric acid; Boc-L-β-homophenylalanine; Boc-β-Homophe-OH; N-Boc-L-beta-homophenylalanine; Boc-beta-Homophe-OH; (S)-3-(Boc-amino)-4-phenylbutyric acid; (S)-3-(叔丁氧羰基氨基)-4-苯基丁酸; Boc-L-β-高苯丙氨酸; (S)-3-(Boc-氨基)-4-苯基丁酸

Database IDs

• CAS Number: 51871-62-6
• MDL Number: MFCD01076271
• Beilstein Number: 3060457
• PubChem SID: 161002683; 24848971
• PubChem CID: 2761538

CALCULATED PROPERTIES

• Acid pKa: 4.571491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6787134
• LogD (pH = 7.4): -0.09576682
• Log P: 2.654536
• Molar Refractivity: 74.6136 cm^3
• Polarizability: 29.333542 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-107 °C; 101-107°C
• Optical Rotation: [α]20/D -19.0±2°, c = 1% in methylene chloride; -19.0 (c=1 in dichloromethane)

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: ≥98.0% (TLC); 95%
• Empirical Formula (Hill Notation): C15H21NO4

DETAILS

Sigma Aldrich - 14979

Packaging
1 g in poly bottle