methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate

C11H19N3O3S — CID 120902305

IUPACmethyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate
SMILESCOCC(C)(CC(=O)OC)NCc1cnc(N)s1
InChIInChI=1S/C11H19N3O3S/c1-11(7-16-2,4-9(15)17-3)14-6-8-5-13-10(12)18-8/h5,14H,4,6-7H2,1-3H3,(H2,12,13)
InChIKeyIXXHUTFIMZMAPM-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.78
Rot. Bonds7

About methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate

methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate (PubChem CID 120902305) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate
PubChem CID120902305
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Namemethyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate
SMILESCOCC(C)(CC(=O)OC)NCc1cnc(N)s1
InChIInChI=1S/C11H19N3O3S/c1-11(7-16-2,4-9(15)17-3)14-6-8-5-13-10(12)18-8/h5,14H,4,6-7H2,1-3H3,(H2,12,13)
InChIKeyIXXHUTFIMZMAPM-UHFFFAOYSA-N
XLogP0.78
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate with MolForge

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Related Compounds

Ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]acetate
CID 87186034
Ethyl 3-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methylamino]propanoate
CID 118176651
Methyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate
CID 43774691
methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate
CID 43776087
methyl (2S)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate
CID 43786715
Methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-2-methylpropanoate
CID 43787136
Methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate
CID 60781612
Methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate
CID 60782012
Ethyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate
CID 61498161
Ethyl 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoate
CID 61964278
5-[(tert-butylamino)methyl]-N,N-bis(2-methoxyethyl)-1,3-thiazol-2-amine
CID 62753796
5-[(tert-butylamino)methyl]-N-(2-methoxyethyl)-N-(3-methoxypropyl)-1,3-thiazol-2-amine
CID 62754803

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate?
The IUPAC name of methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate (CID 120902305) is methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate.
What is the SMILES notation for methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate?
The canonical SMILES for methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate is COCC(C)(CC(=O)OC)NCc1cnc(N)s1.
What is the InChIKey of methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate?
The InChIKey is IXXHUTFIMZMAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-11(7-16-2,4-9(15)17-3)14-6-8-5-13-10(12)18-8/h5,14H,4,6-7H2,1-3H3,(H2,12,13).
What are the key properties of methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate?
methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate has a molecular weight of 273.36 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-1,3-thiazol-5-yl)methylamino]-4-methoxy-3-methylbutanoate is sourced from PubChem (CID 120902305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).