(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-cyanophenyl)propanoic acid

• ChemBase ID: 157263
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc(c1)C#N
• Canonical SMILES: N#Cc1cccc(c1)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(8-13(18)19)11-6-4-5-10(7-11)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: QSPUAVCHVGCBGN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-cyanophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(3-cyanophenyl)propanoic acid
• Synonyms: (S)-3-(Boc-amino)-3-(3-cyanophenyl)propionic acid; Boc-3-cyano-D-β-phenylalanine; (S)-Boc-3-cyano-β-Phe-OH; (S)-3-(Boc-氨基)-3-(3-氰苯基)丙酸; Boc-3-氰基-D-β-苯丙氨酸; (S)-Boc-3-氰基-β-Phe-OH

Database IDs

• CAS Number: 500770-81-0
• MDL Number: MFCD03427929
• PubChem SID: 24880527; 162251400
• PubChem CID: 7014962

CALCULATED PROPERTIES

• Acid pKa: 3.029284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2138436
• LogD (pH = 7.4): -1.2490408
• Log P: 2.221971
• Molar Refractivity: 75.5802 cm^3
• Polarizability: 29.34609 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C15H18N2O4