N-alpha-t-Butyloxycarbonyl-S-(4-methyl-benzyl)-L-cysteine

HCID 7010551

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Basic information

CAS: 61925-77-7
Standard SMILES: Cc1ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: CUNVVZWSABRKAL-ZDUSSCGKSA-N
Molecular formula: C16H23NO4S
Average molar mass: 325.4 g/mol
Monoisotopic mass: 325.13477939

Names & identifiers

Preferred name: N-alpha-t-Butyloxycarbonyl-S-(4-methyl-benzyl)-L-cysteine
IUPAC: (2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
English name: Boc-S-(4-methylbenzyl)-L-cysteine
Molecular formula: C16H23NO4S
Molecular weight: 325.42

Names & synonyms

N-alpha-t-Butyloxycarbonyl-S-(4-methyl-benzyl)-L-cysteineRefChem:829022958-165-861925-77-7Boc-Cys(Mbzl)-OHBoc-Cys(pMeBzl)-OHBoc-L-Cys(pMeBzl)-OHBoc-S-p-methylbenzyl-L-cysteineMFCD00038517L-Cysteine,N-[(1,1-dimethylethoxy)carbonyl]-S-[(4-methylphenyl)methyl]-M03274N-(tert-Butoxycarbonyl)-S-(4-methylbenzyl)-L-cysteine

Show more names

BOC-CYS(MEBZL)Boc-cys(PmeBzl)BOC-CYS(4-CH3BZL)BOC-CYS(P-MET-BZL)BOC-L-CYS(MBZL)-OHBOC-CYS(4-MBZL)-OHBOC-CYS(CH3BZL)-OHBOC-L-CYS(4-CH3BZL)

Boc-Cys(4-MeBzl)-OHBoc-L-Cys(p-MeBzl)-OHSCHEMBL4422552N-(tert-Butoxycarbonyl)-S-(4-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidCUNVVZWSABRKAL-ZDUSSCGKSA-NBoc--HoAsn-OH Boc--homoasparagineAKOS015897339

Database identifiers

CAS: 61925-77-7
PubChem CID: 7010551
EC Number: 958-165-8
Nikkaji: J1.330.078J

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 101 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 22
Formal charge: 0
Complexity: 373

Physicochemical properties

Melting point: 63 · 63-66 °C
alpha: -34 · -34 º (c=2 in methanol)
Boiling point: 493.8 · 493.8±45.0 °C(Predicted)
Density: 1.181 · 1.181±0.06 g/cm3(Predicted)
storage temp.: 20 °C · −20°C
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
form: Powder
pka: 3.57 · 3.57±0.10(Predicted)
optical activity: -34 · [α]/D -34.0±3.0°, c = 2 in methanol
BRN: 3594717 · 3594717
Major Application: peptide synthesis
InChI: 1S/C16H23NO4S/c1-11-5-7-12(8-6-11)9-22-10-13(14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)
InChIKey: CUNVVZWSABRKAL-UHFFFAOYSA-N
SMILES: S(CC(NC(=O)OC(C)(C)C)C(=O)O)Cc1ccc(cc1)C
CAS DataBase Reference: 61925 · 61925-77-7(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
WGK Germany: 3 · 3
HS Code: 2930 · 2930 90 16
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS ClassificationNot Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.