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

• ChemBase ID: 38893
• Molecular Formular: C26H32N2O6S
• Molecular Mass: 500.60708
• Monoisotopic Mass: 500.19810775
• SMILES: C(CSC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H32N2O6S/c1-26(2,3)34-24(31)27-13-8-14-35-16-22(23(29)30)28-25(32)33-15-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,21-22H,8,13-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1
• InChIKey: VODQCWHZYBQNRK-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-[(3-{[(tert-butoxy)carbonyl]amino}propyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-({3-[(tert-butoxycarbonyl)amino]propyl}sulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-Cys(3-(Boc-amino)-propyl)-OH

Database IDs

• CAS Number: 173963-91-2
• MDL Number: MFCD01318742
• PubChem SID: 161002200
• PubChem CID: 18392904

CALCULATED PROPERTIES

• Acid pKa: 3.6399167
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2753375
• LogD (pH = 7.4): 0.8034835
• Log P: 4.1321735
• Molar Refractivity: 134.6918 cm^3
• Polarizability: 53.698235 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false