(2S)-3-(4-chlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid

• ChemBase ID: 39539
• Molecular Formular: C25H22ClNO4
• Molecular Mass: 435.89948
• Monoisotopic Mass: 435.12373587
• SMILES: c1c(ccc(c1)C[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)Cl
• Canonical SMILES: OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H22ClNO4/c1-27(23(24(28)29)14-16-10-12-17(26)13-11-16)25(30)31-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,28,29)/t23-/m0/s1
• InChIKey: DTVJLZWXYPPOHJ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-chlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-chlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid
• Synonyms: Fmoc-Nalpha-methyl-4-chloro-L-phenylalanine

Database IDs

• MDL Number: MFCD04974251
• PubChem SID: 161002846
• PubChem CID: 45934235

CALCULATED PROPERTIES

• Acid pKa: 3.8449209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8705416
• LogD (pH = 7.4): 2.2881887
• Log P: 5.529364
• Molar Refractivity: 118.8976 cm^3
• Polarizability: 47.290257 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false