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

• ChemBase ID: 74079
• Molecular Formular: C37H31NO4S
• Molecular Mass: 585.71134
• Monoisotopic Mass: 585.19737948
• SMILES: S(C(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m1/s1
• InChIKey: KLBPUVPNPAJWHZ-UUWRZZSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoic acid
• Synonyms: Fmoc-D-Cys(Trt)-OH; Nα-Fmoc-S-trityl-D-cysteine; Fmoc-D-Cys(Trt)-OH; S-Trityl-L-cysteine, N-FMOC protected; Nα-Fmoc-S-三苯甲基-D-半胱氨酸

Database IDs

• CAS Number: 103213-32-7; 167015-11-4
• MDL Number: MFCD00038538; MFCD00151922
• PubChem SID: 162038998; 24846191
• PubChem CID: 7168037

CALCULATED PROPERTIES

• Acid pKa: 3.9009016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.721673
• LogD (pH = 7.4): 5.113374
• Log P: 8.3265
• Molar Refractivity: 172.1522 cm^3
• Polarizability: 67.740875 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C37H31NO4S