methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate

C12H22N2O2S — CID 107154043

IUPACmethyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate
SMILESCOC(=O)CCNC1=NCC(CC(C)(C)C)S1
InChIInChI=1S/C12H22N2O2S/c1-12(2,3)7-9-8-14-11(17-9)13-6-5-10(15)16-4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyMNBLMFSDLSDJDW-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.05
Rot. Bonds4

About methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate

methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate (PubChem CID 107154043) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate
PubChem CID107154043
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Namemethyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate
SMILESCOC(=O)CCNC1=NCC(CC(C)(C)C)S1
InChIInChI=1S/C12H22N2O2S/c1-12(2,3)7-9-8-14-11(17-9)13-6-5-10(15)16-4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyMNBLMFSDLSDJDW-UHFFFAOYSA-N
XLogP2.05
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate with MolForge

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Related Compounds

Methyl 3-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 63296568
Ethyl 3-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 63296665
methyl 3-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate
CID 65036368
Ethyl 2-(butylamino)-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 101899397
Methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
CID 103967712
Ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
CID 103967828
Methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate
CID 106250281
Methyl 3-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 106284992
Methyl 2-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]acetate
CID 107153839
5-(2,2-dimethylpropyl)-N-(3-ethoxypropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153896
5-(2,2-dimethylpropyl)-N-(3-methoxypropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153934
3-[[5-(2,2-Dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanamide
CID 107153990

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate?
The IUPAC name of methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate (CID 107154043) is methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate is COC(=O)CCNC1=NCC(CC(C)(C)C)S1.
What is the InChIKey of methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate?
The InChIKey is MNBLMFSDLSDJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-12(2,3)7-9-8-14-11(17-9)13-6-5-10(15)16-4/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate?
methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate has a molecular weight of 258.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate is sourced from PubChem (CID 107154043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).