(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanoic acid

• ChemBase ID: 103072
• Molecular Formular: C16H23NO5S
• Molecular Mass: 341.42252
• Monoisotopic Mass: 341.12969384
• SMILES: COc1ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)CSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(18)19)10-23-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
• InChIKey: VRTXRNJMNFVTOM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanoic acid
• Synonyms: Boc-Cys(Mob)-OH; Boc-Cys(Mob)-OH; Boc-S-(4-methoxybenzyl)-L-cysteine; N-α-t-BOC-S-(p-METHOXYBENZYL)-L-CYSTEINE; Boc-S-(4-甲氧苄基)-L-半胱氨酸

Database IDs

• CAS Number: 18942-46-6
• EC Number: 242-695-5
• MDL Number: MFCD00038254
• Beilstein Number: 3068645
• PubChem SID: 162090319
• PubChem CID: 87863

CALCULATED PROPERTIES

• Acid pKa: 3.7226894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0350858
• LogD (pH = 7.4): -0.48421845
• Log P: 2.8119712
• Molar Refractivity: 88.8726 cm^3
• Polarizability: 34.939457 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: purum
• Linear Formula: CH3OC6H4CH2SCH2CH(COOH)NHCOOC(CH3)3