2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid

C18H22N2O3S — CID 119133695

IUPAC2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1nc(-c2ccccc2)sc1C(C)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C18H22N2O3S/c1-11(19-14(21)10-18(3,4)17(22)23)15-12(2)20-16(24-15)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyZOQOXIYAQQSFEA-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.80
Rot. Bonds6

About 2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid

2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 119133695) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid
PubChem CID119133695
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1nc(-c2ccccc2)sc1C(C)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C18H22N2O3S/c1-11(19-14(21)10-18(3,4)17(22)23)15-12(2)20-16(24-15)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyZOQOXIYAQQSFEA-UHFFFAOYSA-N
XLogP3.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]butanamide
CID 60568920
(2S)-2-amino-3,3-dimethyl-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]butanamide
CID 119750100
2-(cyclopropylmethylamino)-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 119750102
(2S)-2-amino-3,3-dimethyl-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]butanamide;hydrochloride
CID 119750099
1-amino-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119750075
(2R)-2-[[(1S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]amino]butanamide
CID 95624526
N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 60568808
N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937796
2-methyl-3-(methylamino)-N-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]propanamide
CID 119779776
N-[(1S)-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methoxyacetamide
CID 95339303
N-[(1R)-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]thiadiazole-4-carboxamide
CID 95616290
4-(hydroxymethyl)-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]piperidine-1-carboxamide
CID 126769370

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid (CID 119133695) is 2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid is Cc1nc(-c2ccccc2)sc1C(C)NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is ZOQOXIYAQQSFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11(19-14(21)10-18(3,4)17(22)23)15-12(2)20-16(24-15)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid?
2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 119133695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).