2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid

C12H20N2O2S — CID 112641429

IUPAC2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NCc1cncs1
InChIInChI=1S/C12H20N2O2S/c1-9(12(15)16)4-3-5-10(2)14-7-11-6-13-8-17-11/h6,8-10,14H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyQMNYRQODUVAJJH-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.51
Rot. Bonds8

About 2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid

2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid (PubChem CID 112641429) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid
PubChem CID112641429
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NCc1cncs1
InChIInChI=1S/C12H20N2O2S/c1-9(12(15)16)4-3-5-10(2)14-7-11-6-13-8-17-11/h6,8-10,14H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyQMNYRQODUVAJJH-UHFFFAOYSA-N
XLogP2.51
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-2-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]pentanoic acid
CID 122128037
Ethyl 4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylate
CID 55110151
3-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55237341
6-[(2-Methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid
CID 61282180
2-Methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoic acid
CID 61340311
2-Cyclohexyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]acetic acid
CID 61509184
7-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoylamino]heptanoic acid
CID 61509343
4-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61509571
4-Methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanoic acid
CID 61666339
2-[(2-Ethyl-1,3-thiazol-5-yl)methylamino]-4-methylpentanoic acid
CID 61666387
3-Methyl-2-(1,3-thiazol-5-ylmethylamino)butanoic acid
CID 62758359
4-Methyl-2-(1,3-thiazol-5-ylmethylamino)pentanoic acid
CID 62758360

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid?
The IUPAC name of 2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid (CID 112641429) is 2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid.
What is the SMILES notation for 2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid?
The canonical SMILES for 2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid is CC(CCCC(C)C(=O)O)NCc1cncs1.
What is the InChIKey of 2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid?
The InChIKey is QMNYRQODUVAJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-9(12(15)16)4-3-5-10(2)14-7-11-6-13-8-17-11/h6,8-10,14H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid?
2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid has a molecular weight of 256.37 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid is sourced from PubChem (CID 112641429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).