3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid

C13H20N2O2S — CID 103487564

IUPAC3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC1(CNc2nc(CCC(=O)O)cs2)CCCC1
InChIInChI=1S/C13H20N2O2S/c1-13(6-2-3-7-13)9-14-12-15-10(8-18-12)4-5-11(16)17/h8H,2-7,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyVRXSBZCUMWNOKK-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.15
Rot. Bonds6

About 3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487564) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487564
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC1(CNc2nc(CCC(=O)O)cs2)CCCC1
InChIInChI=1S/C13H20N2O2S/c1-13(6-2-3-7-13)9-14-12-15-10(8-18-12)4-5-11(16)17/h8H,2-7,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyVRXSBZCUMWNOKK-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106331954
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907
ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103488228
3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103488416
2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid
CID 105420721
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
[1-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclopentyl]methanol
CID 115360729
3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488595
3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103485991

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid (CID 103487564) is 3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid is CC1(CNc2nc(CCC(=O)O)cs2)CCCC1.
What is the InChIKey of 3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is VRXSBZCUMWNOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(6-2-3-7-13)9-14-12-15-10(8-18-12)4-5-11(16)17/h8H,2-7,9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 268.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).