(2S)-2-(cyclopentylmethyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 810173
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: C(=O)([C@H](CNC(=O)OCC1c2ccccc2c2ccccc12)CC1CCCC1)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)CC1CCCC1
• InChI: InChI=1S/C24H27NO4/c26-23(27)17(13-16-7-1-2-8-16)14-25-24(28)29-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,16-17,22H,1-2,7-8,13-15H2,(H,25,28)(H,26,27)/t17-/m0/s1
• InChIKey: WXNYJDNUTCXJOH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(cyclopentylmethyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-2-(cyclopentylmethyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-2-CYCLOPENTYLMETHYL-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.380788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7087827
• LogD (pH = 7.4): 1.9553815
• Log P: 4.8581195
• Molar Refractivity: 110.5075 cm^3
• Polarizability: 44.319756 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%