methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate

C13H21N3O3S — CID 66376689

IUPACmethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1csc(CN)n1
InChIInChI=1S/C13H21N3O3S/c1-9(2)7-16(5-4-12(17)19-3)13(18)10-8-20-11(6-14)15-10/h8-9H,4-7,14H2,1-3H3
InChIKeyPVCQSVABTVIFNS-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.26
Rot. Bonds7

About methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate (PubChem CID 66376689) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate
PubChem CID66376689
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Namemethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1csc(CN)n1
InChIInChI=1S/C13H21N3O3S/c1-9(2)7-16(5-4-12(17)19-3)13(18)10-8-20-11(6-14)15-10/h8-9H,4-7,14H2,1-3H3
InChIKeyPVCQSVABTVIFNS-UHFFFAOYSA-N
XLogP1.26
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate
CID 66377077
2-(aminomethyl)-N,N-bis(3-methylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119672604
methyl 3-[(6-chloropyrazine-2-carbonyl)-(2-methylpropyl)amino]propanoate
CID 103337286
2-(aminomethyl)-N-ethyl-N-(2-methylbutyl)-1,3-thiazole-4-carboxamide
CID 79470567
2-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 66377502
N-(3-amino-3-hydroxyiminopropyl)-2-methyl-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 77059352
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]butanoate;hydrochloride
CID 119695198
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190688
2-(aminomethyl)-N-(2-amino-2-oxoethyl)-N-butyl-1,3-thiazole-4-carboxamide
CID 66376879
methyl 3-[2-methylpropyl-(5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carbonyl)amino]propanoate
CID 55892178
methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate
CID 103752528

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate (CID 66376689) is methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)c1csc(CN)n1.
What is the InChIKey of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is PVCQSVABTVIFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9(2)7-16(5-4-12(17)19-3)13(18)10-8-20-11(6-14)15-10/h8-9H,4-7,14H2,1-3H3.
What are the key properties of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 299.40 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 66376689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).