(2S)-2-[(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)formamido]pentanedioic acid

• ChemBase ID: 38751
• Molecular Formular: C27H24N2O7
• Molecular Mass: 488.48866
• Monoisotopic Mass: 488.15835112
• SMILES: c1(ccc(cc1)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H24N2O7/c30-24(31)14-13-23(26(33)34)29-25(32)16-9-11-17(12-10-16)28-27(35)36-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13-15H2,(H,28,35)(H,29,32)(H,30,31)(H,33,34)/t23-/m0/s1
• InChIKey: SAPOQDCTFJVYAO-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)formamido]pentanedioic acid
• Synonyms: Fmoc-[N-alpha-(4-aminobenzoyl)]-L-glutamic acid

Database IDs

• MDL Number: MFCD12547712
• PubChem SID: 161002058
• PubChem CID: 46737322

CALCULATED PROPERTIES

• Acid pKa: 3.177065
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.057966884
• LogD (pH = 7.4): -2.8767536
• Log P: 3.7840512
• Molar Refractivity: 130.901 cm^3
• Polarizability: 50.624947 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false