O-(1,1-Dimethylethyl)-N-((phenylmethoxy)carbonyl)-L-tyrosine

HCID 978520

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Basic information

CAS: 5545-54-0
Standard SMILES: CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: YKVBQSGNGCKQSV-SFHVURJKSA-N
Molecular formula: C21H25NO5
Average molar mass: 371.4 g/mol
Monoisotopic mass: 371.1732729

Names & identifiers

Preferred name: O-(1,1-Dimethylethyl)-N-((phenylmethoxy)carbonyl)-L-tyrosine
IUPAC: (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
English name: Z-Tyr(tBu)-OH
Molecular formula: C21H25NO5
Molecular weight: 371.43

Names & synonyms

5545-54-0RefChem:1093530O-(1,1-Dimethylethyl)-N-((phenylmethoxy)carbonyl)-L-tyrosineZ-TYR(TBU)-OH(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-(tert-butoxy)phenyl)propanoic acidN-Cbz-O-(tert-butyl)-L-tyrosineMFCD00065701(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acidN-(benzyloxycarbonyl)-O-(1,1-dimethylethyl)-L-tyrosineZ-L-Tyr(tBu)-OHL-Tyrosine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-Cbz-Tyr(tBu)-OH

Show more names

Z-Tyr(tBu)-OH (Oil)N-α-Carbobenzoxy-O-(t-butyl)-L-tyrosineLinaclotide Impurity 16 (Z-Tyr(tBu)-OH)

Z-Tyr(But)-OHZ-Tyr(t-Bu)-OHZ-Tyr(tBu)-OH (Syrup)(2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-3-[4-(TERT-BUTOXY)PHENYL]PROPANOIC ACIDCbz-O-tert-butyl-L-tyrosineSCHEMBL630884Z-O-T-BUTYL-L-TYROSINEDTXSID20359663

Database identifiers

CAS: 5545-54-0
PubChem CID: 978520
DTXSID: DTXSID20359663
EC Number: 611-269-4
Nikkaji: J365.232G

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 84.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 27
Formal charge: 0
Complexity: 473

Physicochemical properties

Melting point: 73 · 73-79°C
Boiling point: 556.8 · 556.8±50.0 °C(Predicted)
Density: 1.185 · 1.185±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 2.99 · 2.99±0.10(Predicted)
form: Powder
color: White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501