3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid

C13H20N2O2S — CID 103485991

IUPAC3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC1CCCCC1Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C13H20N2O2S/c1-9-4-2-3-5-11(9)15-13-14-10(8-18-13)6-7-12(16)17/h8-9,11H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyJTFIEYCSIRHNBP-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.15
Rot. Bonds5

About 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103485991) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103485991
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC1CCCCC1Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C13H20N2O2S/c1-9-4-2-3-5-11(9)15-13-14-10(8-18-13)6-7-12(16)17/h8-9,11H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyJTFIEYCSIRHNBP-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107039923
ethyl 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485990
3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486023
3-[2-[(3-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 107415776
3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487674
2-[(4-ethyl-1,3-thiazol-2-yl)amino]cyclohexan-1-ol
CID 62961190
3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485952
3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488290
3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487248
2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]acetic acid
CID 9154876
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487564

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid (CID 103485991) is 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid is CC1CCCCC1Nc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is JTFIEYCSIRHNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-4-2-3-5-11(9)15-13-14-10(8-18-13)6-7-12(16)17/h8-9,11H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 268.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103485991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).