2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid

C9H13N3O3S — CID 66377881

IUPAC2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1csc(CN)n1
InChIInChI=1S/C9H13N3O3S/c1-2-12(4-8(13)14)9(15)6-5-16-7(3-10)11-6/h5H,2-4,10H2,1H3,(H,13,14)
InChIKeyYNTCTAKXTGBXLM-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.15
Rot. Bonds5

About 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid

2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid (PubChem CID 66377881) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid
PubChem CID66377881
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1csc(CN)n1
InChIInChI=1S/C9H13N3O3S/c1-2-12(4-8(13)14)9(15)6-5-16-7(3-10)11-6/h5H,2-4,10H2,1H3,(H,13,14)
InChIKeyYNTCTAKXTGBXLM-UHFFFAOYSA-N
XLogP0.15
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-ethyl-N-(2-methylbutyl)-1,3-thiazole-4-carboxamide
CID 79470567
2-(aminomethyl)-N-ethyl-N-(2-ethylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119727919
2-(aminomethyl)-N-[3-(dimethylamino)propyl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 102992909
2-(aminomethyl)-N-(2-amino-2-oxoethyl)-N-butyl-1,3-thiazole-4-carboxamide
CID 66376879
2-(aminomethyl)-N,N-bis(3-methylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119672604
2-(aminomethyl)-N-methyl-N-(2-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 66379063
2-(aminomethyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-4-carboxamide
CID 119682088
2-(aminomethyl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 79378500
2-(aminomethyl)-N-(4-fluorophenyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 66376521
2-(aminomethyl)-N-cyclobutyl-N-methyl-1,3-thiazole-4-carboxamide
CID 115739589
2-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 66377451
2-[ethyl-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 61021145

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid (CID 66377881) is 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)c1csc(CN)n1.
What is the InChIKey of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid?
The InChIKey is YNTCTAKXTGBXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-12(4-8(13)14)9(15)6-5-16-7(3-10)11-6/h5H,2-4,10H2,1H3,(H,13,14).
What are the key properties of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid?
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-ethylamino]acetic acid has a molecular weight of 243.29 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 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]-ethylamino]acetic acid is sourced from PubChem (CID 66377881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).