(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(triphenylmethyl)sulfanyl]butanoic acid

• ChemBase ID: 83538
• Molecular Formular: C38H33NO4S
• Molecular Mass: 599.73792
• Monoisotopic Mass: 599.21302954
• SMILES: S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC[C@@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C38H33NO4S/c40-36(41)35(39-37(42)43-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)24-25-44-38(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,34-35H,24-26H2,(H,39,42)(H,40,41)/t35-/m1/s1
• InChIKey: FKBGJLDYRSFHBT-PGUFJCEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(triphenylmethyl)sulfanyl]butanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(triphenylmethyl)sulfanyl]butanoic acid
• Synonyms: (S)-2-Amino-4-(tritylthio)butanoic acid, N-FMOC protected; S-Trityl-L-homocycteine, N-FMOC protected

Database IDs

• MDL Number: MFCD00672322
• PubChem SID: 162070655
• PubChem CID: 17040134

CALCULATED PROPERTIES

• Acid pKa: 3.8595603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.897671
• LogD (pH = 7.4): 5.3083525
• Log P: 8.542367
• Molar Refractivity: 176.8636 cm^3
• Polarizability: 69.58619 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant