methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate

C12H20N2O2S — CID 54868546

IUPACmethyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate
SMILESCCC(C)C(NCc1cnc(C)s1)C(=O)OC
InChIInChI=1S/C12H20N2O2S/c1-5-8(2)11(12(15)16-4)14-7-10-6-13-9(3)17-10/h6,8,11,14H,5,7H2,1-4H3
InChIKeyVALWMUQTKZPCIB-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.13
Rot. Bonds6

About methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate

methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate (PubChem CID 54868546) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate
PubChem CID54868546
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate
SMILESCCC(C)C(NCc1cnc(C)s1)C(=O)OC
InChIInChI=1S/C12H20N2O2S/c1-5-8(2)11(12(15)16-4)14-7-10-6-13-9(3)17-10/h6,8,11,14H,5,7H2,1-4H3
InChIKeyVALWMUQTKZPCIB-UHFFFAOYSA-N
XLogP2.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate with MolForge

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Related Compounds

Methyl 3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 121517491
Methyl 2-{[(2-ethyl-1,3-thiazol-5-yl)methyl]amino}acetate
CID 60981922
Tert-butyl 4-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylideneamino]pentanoate
CID 59016357
methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721323
Methyl 3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 72367359
methyl (2R)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 94948782
(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoic acid
CID 139573608
Tert-butyl 4-methyl-2-[(2-methylchloranuidyl-1,3-thiazol-5-yl)methylamino]pentanoate
CID 163422744
(2S)-2-[(2-carbamoyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid
CID 176038718
Methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-4-methylpentanoate
CID 43782238
Methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylpentanoate
CID 43788449
Methyl 2-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoate
CID 47426191

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate (CID 54868546) is methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate is CCC(C)C(NCc1cnc(C)s1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate?
The InChIKey is VALWMUQTKZPCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-8(2)11(12(15)16-4)14-7-10-6-13-9(3)17-10/h6,8,11,14H,5,7H2,1-4H3.
What are the key properties of methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate?
methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate has a molecular weight of 256.37 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoate is sourced from PubChem (CID 54868546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).