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

C13H20N2O2S — CID 103486023

IUPAC3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC1CCC(Nc2nc(CCC(=O)O)cs2)CC1
InChIInChI=1S/C13H20N2O2S/c1-9-2-4-10(5-3-9)14-13-15-11(8-18-13)6-7-12(16)17/h8-10H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyCHPHYALCCWPZCN-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.15
Rot. Bonds5

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

3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103486023) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103486023
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC1CCC(Nc2nc(CCC(=O)O)cs2)CC1
InChIInChI=1S/C13H20N2O2S/c1-9-2-4-10(5-3-9)14-13-15-11(8-18-13)6-7-12(16)17/h8-10H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyCHPHYALCCWPZCN-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-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103485991
3-[2-[(3-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 107415776
ethyl 2-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575639
ethyl 3-[2-[(3-methylcyclobutyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103488590
3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488290
2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]acetic acid
CID 9154876
ethyl 3-[2-(cyclooctylamino)-1,3-thiazol-4-yl]propanoate
CID 103485947
3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487674
4-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 87593845
3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488595
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid (CID 103486023) is 3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid is CC1CCC(Nc2nc(CCC(=O)O)cs2)CC1.
What is the InChIKey of 3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is CHPHYALCCWPZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-2-4-10(5-3-9)14-13-15-11(8-18-13)6-7-12(16)17/h8-10H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[(4-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-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103486023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).