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

• ChemBase ID: 38987
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#Cc1ccc(cc1)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)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: RMBLTLXJGNILPG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-cyanophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-cyanophenyl)propanoic acid
• Synonyms: Boc-4-cyano-L-phenylalanine; Boc-4-cyano-L-phenylalanine; Boc-Phe(4-CN)-OH; Boc-L-4-氰基苯丙氨酸

Database IDs

• CAS Number: 131724-45-3
• MDL Number: MFCD00672526
• Beilstein Number: 7715793
• PubChem SID: 161002294; 24848983
• PubChem CID: 7020841

CALCULATED PROPERTIES

• Acid pKa: 3.1393719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.091777064
• LogD (pH = 7.4): -1.0297048
• Log P: 2.4258087
• Molar Refractivity: 75.7109 cm^3
• Polarizability: 29.348415 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 - 14988

Packaging
1 g in poly tube