2-[(2S)-3-methyl-2-[(9-oxo-9H-fluoren-4-yl)formamido]butanamido]acetic acid

• ChemBase ID: 212352
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
• Canonical SMILES: OC(=O)CNC(=O)[C@H](C(C)C)NC(=O)c1cccc2c1c1ccccc1C2=O
• InChI: InChI=1S/C21H20N2O5/c1-11(2)18(21(28)22-10-16(24)25)23-20(27)15-9-5-8-14-17(15)12-6-3-4-7-13(12)19(14)26/h3-9,11,18H,10H2,1-2H3,(H,22,28)(H,23,27)(H,24,25)/t18-/m0/s1
• InChIKey: QMPGFBRDEXDPTP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-3-methyl-2-[(9-oxo-9H-fluoren-4-yl)formamido]butanamido]acetic acid
• IUPAC Traditional name: [(2S)-3-methyl-2-[(9-oxofluoren-4-yl)formamido]butanamido]acetic acid

Database IDs

• PubChem SID: 164268262
• PubChem CID: 7094860

CALCULATED PROPERTIES

• Acid pKa: 3.735065
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2449126
• LogD (pH = 7.4): -1.2811557
• Log P: 2.0098543
• Molar Refractivity: 102.0644 cm^3
• Polarizability: 40.0569 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds