methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-sulfanylpropanoate

• ChemBase ID: 144972
• Molecular Formular: C9H17NO4S
• Molecular Mass: 235.30058
• Monoisotopic Mass: 235.08782903
• SMILES: CC(C)(C)OC(=O)N[C@@H](CS)C(=O)OC
• Canonical SMILES: SC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO4S/c1-9(2,3)14-8(12)10-6(5-15)7(11)13-4/h6,15H,5H2,1-4H3,(H,10,12)/t6-/m0/s1
• InChIKey: NJGIAKIPSDCYAC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-sulfanylpropanoate
• IUPAC Traditional name: methyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-sulfanylpropanoate
• Synonyms: N-(tert-Butoxycarbonyl)-L-cysteine methyl ester; N-(叔丁氧基羰基)-L-半胱氨酸甲酯

Database IDs

• CAS Number: 55757-46-5
• MDL Number: MFCD00799495
• PubChem SID: 24870386; 162239184
• PubChem CID: 10977409

CALCULATED PROPERTIES

• Acid pKa: 9.950855
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1078178
• LogD (pH = 7.4): 1.1067001
• Log P: 1.1078321
• Molar Refractivity: 57.8657 cm^3
• Polarizability: 23.114502 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214 °C(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.143 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475(lit.)
• Optical Rotation: [α]22/D +21°, c = 7.5 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: HSCH2CH[NHCO2C(CH3)3]CO2CH3

DETAILS

Sigma Aldrich - 467154

Packaging
5, 25 mL in glass bottle