5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C10H14N4O4S — CID 79402040

IUPAC5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(N)CC(N)=O)c1C(=O)O
InChIInChI=1S/C10H14N4O4S/c1-4-7(10(17)18)9(19-13-4)14(2)8(16)5(11)3-6(12)15/h5H,3,11H2,1-2H3,(H2,12,15)(H,17,18)
InChIKeyHMTSABHKYWNENP-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.68
Rot. Bonds5

About 5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402040) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402040
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Name5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(N)CC(N)=O)c1C(=O)O
InChIInChI=1S/C10H14N4O4S/c1-4-7(10(17)18)9(19-13-4)14(2)8(16)5(11)3-6(12)15/h5H,3,11H2,1-2H3,(H2,12,15)(H,17,18)
InChIKeyHMTSABHKYWNENP-UHFFFAOYSA-N
XLogP-0.68
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402040) is 5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)C(N)CC(N)=O)c1C(=O)O.
What is the InChIKey of 5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is HMTSABHKYWNENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c1-4-7(10(17)18)9(19-13-4)14(2)8(16)5(11)3-6(12)15/h5H,3,11H2,1-2H3,(H2,12,15)(H,17,18).
What are the key properties of 5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of -0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).