2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid

C12H18N2O4S — CID 54087913

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
SMILESCCC(C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H18N2O4S/c1-5-7(9(15)16)8-6-19-10(13-8)14-11(17)18-12(2,3)4/h6-7H,5H2,1-4H3,(H,15,16)(H,13,14,17)
InChIKeyMRTUTIRUJWIMEX-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.07
Rot. Bonds4

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 54087913) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
PubChem CID54087913
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
SMILESCCC(C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H18N2O4S/c1-5-7(9(15)16)8-6-19-10(13-8)14-11(17)18-12(2,3)4/h6-7H,5H2,1-4H3,(H,15,16)(H,13,14,17)
InChIKeyMRTUTIRUJWIMEX-UHFFFAOYSA-N
XLogP3.07
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid (CID 54087913) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid is CCC(C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is MRTUTIRUJWIMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-5-7(9(15)16)8-6-19-10(13-8)14-11(17)18-12(2,3)4/h6-7H,5H2,1-4H3,(H,15,16)(H,13,14,17).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 54087913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).