(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(4-methoxyphenyl)diphenylmethyl]sulfanyl}propanoic acid

• ChemBase ID: 143253
• Molecular Formular: C38H33NO5S
• Molecular Mass: 615.73732
• Monoisotopic Mass: 615.20794416
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccccc1)SC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccccc1)SC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C38H33NO5S/c1-43-29-22-20-28(21-23-29)38(26-12-4-2-5-13-26,27-14-6-3-7-15-27)45-25-35(36(40)41)39-37(42)44-24-34-32-18-10-8-16-30(32)31-17-9-11-19-33(31)34/h2-23,34-35H,24-25H2,1H3,(H,39,42)(H,40,41)/t35-/m0/s1
• InChIKey: LOBUWFUSGOYXQX-DHUJRADRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(4-methoxyphenyl)diphenylmethyl]sulfanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(4-methoxyphenyl)diphenylmethyl]sulfanyl}propanoic acid
• Synonyms: (R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)diphenylmethylsulfanyl]propionic acid; Fmoc-Cys(Mmt)-OH; Nα-(9-Fluorenylmethyloxycarbonyl)-S-4-methoxytrityl-L-cysteine; Fmoc-Cys(4-methoxytrityl)-OH

Database IDs

• CAS Number: 177582-21-7
• MDL Number: MFCD00270541
• Beilstein Number: 8524562
• PubChem SID: 162237474
• PubChem CID: 10995693

CALCULATED PROPERTIES

• Acid pKa: 3.7408755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.409514
• LogD (pH = 7.4): 4.8802876
• Log P: 8.168828
• Molar Refractivity: 178.6154 cm^3
• Polarizability: 70.23341 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +14.0±1.0°, c = 1 in THF

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C38H33NO5S

DETAILS

Sigma Aldrich - 727997

Packaging
5 g in glass bottle