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

C11H17N3O3S — CID 81073673

IUPAC4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1csc(CCN)n1)CC(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7(4-10(15)16)5-13-11(17)8-6-18-9(14-8)2-3-12/h6-7H,2-5,12H2,1H3,(H,13,17)(H,15,16)
InChIKeyILUHRRVEWSCWDG-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.48
Rot. Bonds7

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

4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 81073673) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID81073673
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1csc(CCN)n1)CC(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7(4-10(15)16)5-13-11(17)8-6-18-9(14-8)2-3-12/h6-7H,2-5,12H2,1H3,(H,13,17)(H,15,16)
InChIKeyILUHRRVEWSCWDG-UHFFFAOYSA-N
XLogP0.48
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-N-(2,3-dimethylbutyl)-1,3-thiazole-4-carboxamide
CID 66390920
methyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate
CID 120630215
2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid
CID 107475581
2-(2-aminoethyl)-N-[2-(dimethylamino)-4-methylpentyl]-1,3-thiazole-4-carboxamide
CID 66388743
2-(2-aminoethyl)-N-(2-methylpentan-3-yl)-1,3-thiazole-4-carboxamide
CID 66389532
N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522
2-(2-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374744
2-(2-aminoethyl)-N-(2-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 66390454
2-(2-aminoethyl)-N-(2,2-dicyclopropylethyl)-1,3-thiazole-4-carboxamide
CID 66388619
2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 66391042
2-(2-aminoethyl)-N-(5-hydroxy-4-methylpentyl)-1,3-thiazole-4-carboxamide
CID 106161222
2-(2-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615972

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid (CID 81073673) is 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid is CC(CNC(=O)c1csc(CCN)n1)CC(=O)O.
What is the InChIKey of 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is ILUHRRVEWSCWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7(4-10(15)16)5-13-11(17)8-6-18-9(14-8)2-3-12/h6-7H,2-5,12H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81073673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).