2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid

C12H19N3O3S — CID 114131819

IUPAC2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NC(C)(C)c1nccs1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-5-12(4,9(16)17)15-10(18)14-11(2,3)8-13-6-7-19-8/h6-7H,5H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyCBJRJACXTJJACV-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.93
Rot. Bonds5

About 2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid

2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid (PubChem CID 114131819) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid
PubChem CID114131819
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NC(C)(C)c1nccs1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-5-12(4,9(16)17)15-10(18)14-11(2,3)8-13-6-7-19-8/h6-7H,5H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyCBJRJACXTJJACV-UHFFFAOYSA-N
XLogP1.93
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea
CID 103672241
(2R)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]propanoic acid
CID 114131864
(2R)-2-amino-N-[2-(1,3-thiazol-2-yl)propan-2-yl]butanamide
CID 104878243
2-methyl-2-(1,3-thiazol-2-yl)butanoic acid
CID 130545087
2-cyano-N-[2-(1,3-thiazol-2-yl)propan-2-yl]propanamide
CID 103718140
3-amino-4,4-dimethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]pentanamide
CID 114130929
N-[2-(1,3-thiazol-2-yl)propan-2-yl]prop-2-ynamide
CID 130748525
2-phenyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide
CID 110472120
1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea
CID 71867773
2-hydroxy-2-phenyl-N-[2-(1,3-thiazol-2-yl)butan-2-yl]acetamide
CID 111539967
2-chloro-N-[2-(1,3-thiazol-2-yl)butan-2-yl]acetamide
CID 146085866
3-amino-3-phenyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]propanamide;dihydrochloride
CID 119953291

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid (CID 114131819) is 2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid is CCC(C)(NC(=O)NC(C)(C)c1nccs1)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
The InChIKey is CBJRJACXTJJACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-5-12(4,9(16)17)15-10(18)14-11(2,3)8-13-6-7-19-8/h6-7H,5H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114131819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).