(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(2-cyanophenyl)butanoic acid

• ChemBase ID: 39329
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c1cccc(c1C#N)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: N#Cc1ccccc1C[C@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-6-4-5-7-12(11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
• InChIKey: HBMUTHPYXNFHBB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(2-cyanophenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(2-cyanophenyl)butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(2-cyanophenyl)-butyric acid; (S)-3-(Boc-amino)-4-(2-cyanophenyl)butyric acid; Boc-2-cyano-L-β-homophenylalanine; (S)-Boc-2-cyano-β-Homophe-OH; (S)-3-(Boc-氨基)-4-(2-氰苯基)丁酸; Boc-2-氰基-L-β-高苯丙氨酸; (S)-Boc-2-氰基-β-高苯丙氨酸

Database IDs

• CAS Number: 270065-83-3
• MDL Number: MFCD01861073
• PubChem SID: 161002636; 24889583
• PubChem CID: 2761671

CALCULATED PROPERTIES

• Acid pKa: 3.1293478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16726278
• LogD (pH = 7.4): -0.94643456
• Log P: 2.510632
• Molar Refractivity: 80.3352 cm^3
• Polarizability: 31.181065 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C16H20N2O4

DETAILS

Sigma Aldrich - 91919

Packaging
500 mg in poly tube