O-benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine

HCID 98763CAS 2130-96-3

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: ZAVSPTOJKOFMTA-SFHVURJKSA-N
Molecular formula: C21H25NO5
Average molar mass: 371.4 g/mol
Monoisotopic mass: 371.1732729

Names & identifiers

Preferred name: O-benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine
IUPAC: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid

Names & synonyms

DTXSID20175567O-Benzyl-N-((tert-butoxy)carbonyl)-L-tyrosineEINECS 218-349-4NSC 164044O-benzyl-N-[(tert-butoxy)carbonyl]-L-tyrosineRefChem:855202DTXCID5098058218-349-4Boc-Tyr(Bzl)-OH2130-96-3Boc-O-benzyl-L-tyrosineN-Boc-O-benzyl-L-tyrosine

Show more names

MFCD00065597Boc-L-Tyr(Bzl)-OH(S)-3-(4-(Benzyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acidO-benzyl-N-(tert-butoxycarbonyl)-L-tyrosineM03335N-(tert-Butoxycarbonyl)-O-benzyl-L-tyrosinen-alpha-tert-butyloxycarbonyl-o-benzyl-l-tyrosine

Database identifiers

CAS: 2130-96-3
PubChem CID: 98763
DTXSID: DTXSID20175567
EC Number: 218-349-4
Nikkaji: J298.714G

Properties

Computed structural properties

XLogP: 3.3
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

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.