2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid

C11H17N3O4S — CID 87648198

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNc1ncc(C(=O)O)s1
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)18-10(17)13-5-4-12-9-14-6-7(19-9)8(15)16/h6H,4-5H2,1-3H3,(H,12,14)(H,13,17)(H,15,16)
InChIKeyWRVXIVGRXBPEFS-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.78
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 87648198) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID87648198
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNc1ncc(C(=O)O)s1
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)18-10(17)13-5-4-12-9-14-6-7(19-9)8(15)16/h6H,4-5H2,1-3H3,(H,12,14)(H,13,17)(H,15,16)
InChIKeyWRVXIVGRXBPEFS-UHFFFAOYSA-N
XLogP1.78
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 102771164
2-(2-aminoethylamino)-1,3-thiazole-5-carboxylic acid
CID 130569064
2-(octylamino)-1,3-thiazole-5-carboxylic acid
CID 115565235
tert-butyl N-[2-(1,3-thiazol-2-ylamino)ethyl]carbamate
CID 115595638
2-(3-ethoxypropylamino)-1,3-thiazole-5-carboxylic acid
CID 80571694
tert-butyl N-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]carbamate
CID 114448421
2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid
CID 106006404
tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 124567722
2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid
CID 80571247
tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate
CID 170222019

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid (CID 87648198) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid is CC(C)(C)OC(=O)NCCNc1ncc(C(=O)O)s1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is WRVXIVGRXBPEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-11(2,3)18-10(17)13-5-4-12-9-14-6-7(19-9)8(15)16/h6H,4-5H2,1-3H3,(H,12,14)(H,13,17)(H,15,16).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 87648198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).