(3S)-4-(3,4-dichlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 39433
• Molecular Formular: C25H21Cl2NO4
• Molecular Mass: 470.34454
• Monoisotopic Mass: 469.08476352
• SMILES: c1(c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl)Cl
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(c(c1)Cl)Cl)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21Cl2NO4/c26-22-10-9-15(12-23(22)27)11-16(13-24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,16,21H,11,13-14H2,(H,28,31)(H,29,30)/t16-/m0/s1
• InChIKey: NVROSHMPZXMHHP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(3,4-dichlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-4-(3,4-dichlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(3,4-dichlorophenyl)butyric acid

Database IDs

• MDL Number: MFCD01861048
• PubChem SID: 161002740
• PubChem CID: 2761640

CALCULATED PROPERTIES

• Acid pKa: 4.1203184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6001897
• LogD (pH = 7.4): 2.9084995
• Log P: 5.9945564
• Molar Refractivity: 123.43 cm^3
• Polarizability: 49.19353 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false