3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid

C12H18N2O3S — CID 120513288

IUPAC3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCC(C)c1ncc(C(=O)NC(C(=O)O)C(C)C)s1
InChIInChI=1S/C12H18N2O3S/c1-6(2)9(12(16)17)14-10(15)8-5-13-11(18-8)7(3)4/h5-7,9H,1-4H3,(H,14,15)(H,16,17)
InChIKeyQCQOWLJSDSNDLA-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.11
Rot. Bonds5

About 3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid

3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (PubChem CID 120513288) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
PubChem CID120513288
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCC(C)c1ncc(C(=O)NC(C(=O)O)C(C)C)s1
InChIInChI=1S/C12H18N2O3S/c1-6(2)9(12(16)17)14-10(15)8-5-13-11(18-8)7(3)4/h5-7,9H,1-4H3,(H,14,15)(H,16,17)
InChIKeyQCQOWLJSDSNDLA-UHFFFAOYSA-N
XLogP2.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119359365
2-cyclopropyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]acetic acid
CID 120521194
4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 120701936
2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119170175
N-(1-hydroxy-3-phenylpropan-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 75437818
(2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 119360555
3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 120516133
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 79010793
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
1-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120515087
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61136905
(2S)-2-[[2-(1-ethoxyethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 119942882

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (CID 120513288) is 3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is CC(C)c1ncc(C(=O)NC(C(=O)O)C(C)C)s1.
What is the InChIKey of 3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The InChIKey is QCQOWLJSDSNDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-6(2)9(12(16)17)14-10(15)8-5-13-11(18-8)7(3)4/h5-7,9H,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120513288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).