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

C13H19N3O4S — CID 65301260

IUPAC2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
SMILESCc1ncsc1CN(C)C(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-8-9(21-7-14-8)6-16(4)12(20)15-10(17)5-13(2,3)11(18)19/h7H,5-6H2,1-4H3,(H,18,19)(H,15,17,20)
InChIKeyGGOCKCAOTQLJLT-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.62
Rot. Bonds5

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

2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 65301260) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
PubChem CID65301260
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
SMILESCc1ncsc1CN(C)C(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-8-9(21-7-14-8)6-16(4)12(20)15-10(17)5-13(2,3)11(18)19/h7H,5-6H2,1-4H3,(H,18,19)(H,15,17,20)
InChIKeyGGOCKCAOTQLJLT-UHFFFAOYSA-N
XLogP1.62
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
CID 77009501
2,2-dimethyl-4-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 65300331
3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
CID 55260194
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575
3-amino-N,2,2-trimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride
CID 119876577
2-[ethyl-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid
CID 63838396
3-cyclohexyl-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 115619023
2-amino-N,3,3-trimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 77009506
2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid
CID 63837681
3-(4-acetylphenyl)-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 63823278
2-[1-[[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]methyl]cyclobutyl]acetic acid
CID 81156096
5-bromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 107910110

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid (CID 65301260) is 2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid is Cc1ncsc1CN(C)C(=O)NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is GGOCKCAOTQLJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8-9(21-7-14-8)6-16(4)12(20)15-10(17)5-13(2,3)11(18)19/h7H,5-6H2,1-4H3,(H,18,19)(H,15,17,20).
What are the key properties of 2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 65301260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).