(2R)-3-[(2-carboxyethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38914
• Molecular Formular: C21H21NO6S
• Molecular Mass: 415.45954
• Monoisotopic Mass: 415.1089584
• SMILES: [C@H](CSCCC(=O)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CCSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO6S/c23-19(24)9-10-29-12-18(20(25)26)22-21(27)28-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12H2,(H,22,27)(H,23,24)(H,25,26)/t18-/m0/s1
• InChIKey: YKNUYRWJAGKPHE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-[(2-carboxyethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-[(2-carboxyethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-S-carboxyethyl-L-cysteine

Database IDs

• MDL Number: MFCD02682532
• PubChem SID: 161002221
• PubChem CID: 46737387

CALCULATED PROPERTIES

• Acid pKa: 3.381571
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.43160087
• LogD (pH = 7.4): -3.4591403
• Log P: 3.0920963
• Molar Refractivity: 107.7876 cm^3
• Polarizability: 43.113163 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false