(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid

• ChemBase ID: 103266
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: CCC(C)[C@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13?,19-/m0/s1
• InChIKey: QXVFEIPAZSXRGM-YFKXAPIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid
• Synonyms: Fmoc-Ile-OH; N-(9-Fluorenylmethoxycarbonyl)-L-isoleucine; N-α-FMOC-L-ISOLEUCINE

Database IDs

• CAS Number: 71989-23-6
• EC Number: 276-255-9
• PubChem SID: 162090656
• PubChem CID: 13585938

CALCULATED PROPERTIES

• Acid pKa: 3.9078362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.779238
• LogD (pH = 7.4): 1.1678559
• Log P: 4.377381
• Molar Refractivity: 98.1737 cm^3
• Polarizability: 39.52138 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C