2-((tert-Butoxycarbonyl)amino)-3-(thiazol-4-yl)propanoic acid

HCID 14540322

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Basic information

CAS: 119378-93-7
Standard SMILES: CC(C)(C)OC(=O)NC(Cc1cscn1)C(=O)O
InChIKey: RVXBTZJECMMZSB-UHFFFAOYSA-N
Molecular formula: C11H16N2O4S
Average molar mass: 272.32 g/mol

Names & identifiers

Preferred name: 2-((tert-Butoxycarbonyl)amino)-3-(thiazol-4-yl)propanoic acid
IUPAC: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
English name: Boc-3-(4-thiazolyl)-DL-alanine
Molecular formula: C11H16N2O4S
Molecular weight: 272.32

Names & synonyms

119378-93-7BOC-3-(4-THIAZOLYL)-DL-ALANINE2-((tert-Butoxycarbonyl)amino)-3-(thiazol-4-yl)propanoic acidMFCD029297702-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-4-yl)propanoic acid2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid(RS)-Boc-3-(4-thiazolyl)alanineBoc-D-4-ThiazoylalanineBoc-L-4-Thiazoylalanine(S)-2-(Boc-amino)-3-(4-thiazolyl)propionic acidSCHEMBL478735Boc-?-(4-thiazolyl)-Ala-OH

Show more names

Boc-DL-Tza-OHBOC-DL-4-THIAZOLYLALANINEN-Boc-4-Thiazolyl-DL-alanineN-tert-Butyloxycarbonyl-DL-(4-thiazolyl)alanine4-Thiazolepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-

Boc-L-3-(4-thiazolyl)alanineRVXBTZJECMMZSB-UHFFFAOYSA-NBoc-L-3-(4-Thiazolyl )-alanineAKOS010056749LS-13982SY382375DB-254070CS-0441907

Database identifiers

CAS: 119378-93-7
PubChem CID: 14540322
EC Number: 170-971-4

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 117 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 18
Formal charge: 0
Complexity: 317

Physicochemical properties

Boiling point: 456.8 · 456.8±40.0 °C(Predicted)
Density: 1.288 · 1.288±0.06 g/cm3(Predicted)
storage temp.: Store at Room Tem.
pka: 3.53 · 3.53±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

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, 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.