methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate

C11H17N3O3S — CID 110481468

IUPACmethyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CNC(=O)C(N)C(C)C)n1
InChIInChI=1S/C11H17N3O3S/c1-6(2)9(12)10(15)13-4-8-14-7(5-18-8)11(16)17-3/h5-6,9H,4,12H2,1-3H3,(H,13,15)
InChIKeyJBFJOPZUHXYUON-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.53
Rot. Bonds5

About methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 110481468) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID110481468
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CNC(=O)C(N)C(C)C)n1
InChIInChI=1S/C11H17N3O3S/c1-6(2)9(12)10(15)13-4-8-14-7(5-18-8)11(16)17-3/h5-6,9H,4,12H2,1-3H3,(H,13,15)
InChIKeyJBFJOPZUHXYUON-UHFFFAOYSA-N
XLogP0.53
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate 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

2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380325
methyl 2-[[(2-methoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110460512
ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
CID 119887590
methyl 2-[(diethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylate
CID 110481709
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481836
(2S,3S)-2-amino-3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 61157071
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-amino-N-[(6-methoxypyridazin-3-yl)methyl]-3-methylbutanamide
CID 77144650
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[[(2-amino-4-methoxybutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 110481468) is methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CNC(=O)C(N)C(C)C)n1.
What is the InChIKey of methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JBFJOPZUHXYUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-6(2)9(12)10(15)13-4-8-14-7(5-18-8)11(16)17-3/h5-6,9H,4,12H2,1-3H3,(H,13,15).
What are the key properties of methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 110481468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).