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

• ChemBase ID: 297986
• Molecular Formular: C24H20ClNO4
• Molecular Mass: 421.8729
• Monoisotopic Mass: 421.10808581
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)Cl)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20ClNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
• InChIKey: VDMPMJZDURHZTB-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(4-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid; (3S)-3-(4-chlorophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (3S)-3-(4-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: N-Fmoc-4-chloro-L-beta-phenylalanine; Fmoc-beta-Phe(4-Cl)-OH; (S)-3-(4-Chlorophenyl)-3-(Fmoc-amino)propionic acid; FMOC-(S)-3-AMINO-3-(4-CHLOROPHENYL)PROPIONIC ACID; (S)-3-(4-氯苯基)-3-(Fmoc-氨基)丙酸

Database IDs

• CAS Number: 479064-91-0
• MDL Number: MFCD03427998
• PubChem SID: 180683517
• PubChem CID: 7023383

CALCULATED PROPERTIES

• Acid pKa: 4.148287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7341068
• LogD (pH = 7.4): 2.0338833
• Log P: 5.1018505
• Molar Refractivity: 113.8702 cm^3
• Polarizability: 45.445988 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98%