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

C13H19N3O4S — CID 106035468

IUPAC2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1nc(CCNC(=O)NC(=O)CC(C)(C)C(=O)O)cs1
InChIInChI=1S/C13H19N3O4S/c1-8-15-9(7-21-8)4-5-14-12(20)16-10(17)6-13(2,3)11(18)19/h7H,4-6H2,1-3H3,(H,18,19)(H2,14,16,17,20)
InChIKeyKWYDORICUKYMQS-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.32
Rot. Bonds6

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

2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 106035468) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID106035468
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1nc(CCNC(=O)NC(=O)CC(C)(C)C(=O)O)cs1
InChIInChI=1S/C13H19N3O4S/c1-8-15-9(7-21-8)4-5-14-12(20)16-10(17)6-13(2,3)11(18)19/h7H,4-6H2,1-3H3,(H,18,19)(H2,14,16,17,20)
InChIKeyKWYDORICUKYMQS-UHFFFAOYSA-N
XLogP1.32
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]acetamide
CID 106041035
3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62933590
(2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 103994731
2-amino-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620151
2-hydroxy-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 106509698
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106419385
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]ethoxy]acetic acid
CID 114139537
1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 106038526
2-(4-tert-butylphenoxy)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 35180836
1-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 96518481
4-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038221

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid (CID 106035468) is 2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid is Cc1nc(CCNC(=O)NC(=O)CC(C)(C)C(=O)O)cs1.
What is the InChIKey of 2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is KWYDORICUKYMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8-15-9(7-21-8)4-5-14-12(20)16-10(17)6-13(2,3)11(18)19/h7H,4-6H2,1-3H3,(H,18,19)(H2,14,16,17,20).
What are the key properties of 2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 106035468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).