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

• ChemBase ID: 38961
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#Cc1cccc(c1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-5-4-6-11(7-10)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: FDQDHMZKOPOWFE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-cyanophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3-cyanophenyl)propanoic acid
• Synonyms: Boc-3-cyano-L-phenylalanine; Boc-3-cyano-L-phenylalanine; Boc-Phe(3-CN)-OH; Boc-L-3-氰基苯丙氨酸

Database IDs

• CAS Number: 131980-30-8
• MDL Number: MFCD00797560
• PubChem SID: 161002268; 24848980
• PubChem CID: 2734498

CALCULATED PROPERTIES

• Acid pKa: 2.5963087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38615525
• LogD (pH = 7.4): -1.0811629
• Log P: 2.4258087
• Molar Refractivity: 75.7109 cm^3
• Polarizability: 29.34845 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 6
• 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% (TLC)
• Empirical Formula (Hill Notation): C15H18N2O4

DETAILS

Sigma Aldrich - 14986

Packaging
1 g in poly tube