(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)propanoic acid

• ChemBase ID: 140386
• Molecular Formular: C29H30N2O6
• Molecular Mass: 502.5583
• Monoisotopic Mass: 502.21038669
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H30N2O6/c1-29(2,3)37-28(35)31-25(26(32)33)16-18-12-14-19(15-13-18)30-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/t25-/m0/s1
• InChIKey: ZKSJJSOHPQQZHC-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)propanoic acid
• Synonyms: Boc-4-(Fmoc-amino)-L-phenylalanine; Boc-4-(Fmoc-氨基)-L-苯丙氨酸

Database IDs

• CAS Number: 114346-31-5
• MDL Number: MFCD00151889
• PubChem SID: 162234630
• PubChem CID: 2755959

CALCULATED PROPERTIES

• Acid pKa: 3.6228962
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.739339
• LogD (pH = 7.4): 2.2776916
• Log P: 5.6126046
• Molar Refractivity: 139.4883 cm^3
• Polarizability: 54.682423 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

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%
• Empirical Formula (Hill Notation): C29H30N2O6

DETAILS

Sigma Aldrich - 671886

Packaging
500 mg in poly bottle