(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(methylsulfanyl)pentanoic acid

• ChemBase ID: 39456
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: S(CC[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: CSCC[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C21H23NO4S/c1-27-11-10-14(12-20(23)24)22-21(25)26-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,14,19H,10-13H2,1H3,(H,22,25)(H,23,24)/t14-/m1/s1
• InChIKey: XYWOGXWKXWWADY-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(methylsulfanyl)pentanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(methylsulfanyl)pentanoic acid
• Synonyms: Fmoc-L-beta-homomethionine

Database IDs

• MDL Number: MFCD01862844
• PubChem SID: 161002763
• PubChem CID: 2761535

CALCULATED PROPERTIES

• Acid pKa: 4.3197947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5755296
• LogD (pH = 7.4): 0.83307546
• Log P: 3.781569
• Molar Refractivity: 106.2901 cm^3
• Polarizability: 42.58016 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false