(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 271552
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)N[C@@H](CC(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H19NO6/c1-26-18(22)10-17(19(23)24)21-20(25)27-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3,(H,21,25)(H,23,24)/t17-/m0/s1
• InChIKey: HSOKCYGOTGVDHL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
• Synonyms: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid; Fmoc-Aspartic acid 4-methyl ester

Database IDs

• CAS Number: 145038-53-5
• MDL Number: MFCD08458573
• PubChem SID: 164327462
• PubChem CID: 45382185

CALCULATED PROPERTIES

• Acid pKa: 3.5844424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.639037
• LogD (pH = 7.4): -0.79900634
• Log P: 2.5493991
• Molar Refractivity: 95.3816 cm^3
• Polarizability: 38.459194 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.164

Product Information

• Purity: 95%; 95+%