(3S)-4-(1-benzothiophen-3-yl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 39435
• Molecular Formular: C27H23NO4S
• Molecular Mass: 457.54082
• Monoisotopic Mass: 457.13477922
• SMILES: c1ccc2c(c1)c(cs2)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](Cc1csc2c1cccc2)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H23NO4S/c29-26(30)14-18(13-17-16-33-25-12-6-5-7-19(17)25)28-27(31)32-15-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,16,18,24H,13-15H2,(H,28,31)(H,29,30)/t18-/m0/s1
• InChIKey: AOUNLYYDVNQRKT-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(1-benzothiophen-3-yl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-4-(1-benzothiophen-3-yl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(3-benzothienyl)-butyric acid

Database IDs

• MDL Number: MFCD01861042
• PubChem SID: 161002742
• PubChem CID: 2761632

CALCULATED PROPERTIES

• Acid pKa: 4.8841496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9529843
• LogD (pH = 7.4): 3.1854916
• Log P: 5.662492
• Molar Refractivity: 127.1605 cm^3
• Polarizability: 51.610798 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