2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid

C10H15N3O3S — CID 79798385

IUPAC2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1csc(CN)n1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-3-10(2,9(15)16)13-8(14)6-5-17-7(4-11)12-6/h5H,3-4,11H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGLJAGZYIUIPMJX-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.58
Rot. Bonds5

About 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid

2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 79798385) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid
PubChem CID79798385
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1csc(CN)n1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-3-10(2,9(15)16)13-8(14)6-5-17-7(4-11)12-6/h5H,3-4,11H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGLJAGZYIUIPMJX-UHFFFAOYSA-N
XLogP0.58
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 66377238
2-(aminomethyl)-N-ethylsulfonyl-1,3-thiazole-4-carboxamide
CID 103307161
2-(2-aminoethyl)-N-tert-butyl-1,3-thiazole-4-carboxamide
CID 66374176
2-(aminomethyl)-N-methyl-N-(2-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 66379063
2-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119763190
2-(2-aminoethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616584
4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid
CID 66375926
2-(aminomethyl)-N-(4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 66377228
2-(aminomethyl)-N-(2,3-dimethylbutyl)-1,3-thiazole-4-carboxamide
CID 66380048
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 79036145
2-(2-aminoethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,3-thiazole-4-carboxamide
CID 120647240
2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119791060

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid (CID 79798385) is 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1csc(CN)n1)C(=O)O.
What is the InChIKey of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is GLJAGZYIUIPMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-3-10(2,9(15)16)13-8(14)6-5-17-7(4-11)12-6/h5H,3-4,11H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid?
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79798385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).