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

C8H11N3O3S — CID 62787060

IUPACmethyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1csc(N)n1
InChIInChI=1S/C8H11N3O3S/c1-14-6(12)2-3-10-7(13)5-4-15-8(9)11-5/h4H,2-3H2,1H3,(H2,9,11)(H,10,13)
InChIKeyIPHUFFCMZYBWIL-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.02
Rot. Bonds4

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

methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate (PubChem CID 62787060) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate
PubChem CID62787060
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Namemethyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1csc(N)n1
InChIInChI=1S/C8H11N3O3S/c1-14-6(12)2-3-10-7(13)5-4-15-8(9)11-5/h4H,2-3H2,1H3,(H2,9,11)(H,10,13)
InChIKeyIPHUFFCMZYBWIL-UHFFFAOYSA-N
XLogP0.02
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]propanoate
CID 66390867
N-(2-acetamidoethyl)-2-amino-1,3-thiazole-4-carboxamide
CID 62788552
2-amino-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 62845386
2-amino-N-[2-(methanesulfonamido)ethyl]-1,3-thiazole-4-carboxamide
CID 62788374
2-amino-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 62788957
2-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethoxy]acetic acid
CID 79457217
2-amino-N-[3-(diethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 55116109
2-amino-N-prop-2-ynyl-1,3-thiazole-4-carboxamide
CID 62788887
2-amino-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide
CID 115519247
2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 122567185
2-amino-N-(5-hydroxy-4-methylpentyl)-1,3-thiazole-4-carboxamide
CID 106161214
methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate
CID 120617892

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate (CID 62787060) is methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate is COC(=O)CCNC(=O)c1csc(N)n1.
What is the InChIKey of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate?
The InChIKey is IPHUFFCMZYBWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-14-6(12)2-3-10-7(13)5-4-15-8(9)11-5/h4H,2-3H2,1H3,(H2,9,11)(H,10,13).
What are the key properties of methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate?
methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate has a molecular weight of 229.26 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 62787060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).