3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid

C12H18N2O3S — CID 82058784

IUPAC3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid
SMILESCCCCC(=O)Nc1nc(C)c(CCC(=O)O)s1
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-10(15)14-12-13-8(2)9(18-12)6-7-11(16)17/h3-7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyMORYYFLNUXMXEC-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.60
Rot. Bonds7

About 3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid

3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82058784) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid
PubChem CID82058784
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid
SMILESCCCCC(=O)Nc1nc(C)c(CCC(=O)O)s1
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-10(15)14-12-13-8(2)9(18-12)6-7-11(16)17/h3-7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyMORYYFLNUXMXEC-UHFFFAOYSA-N
XLogP2.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
CID 5181179
N-(5-chloro-4-methyl-1,3-thiazol-2-yl)pentanamide
CID 154106972
3-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82058147
3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82058794
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
2-(hexanoylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 58719647
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pentanamide
CID 110395064
methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631
5-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
CID 110442604
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxybutanamide
CID 79193438

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid (CID 82058784) is 3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid is CCCCC(=O)Nc1nc(C)c(CCC(=O)O)s1.
What is the InChIKey of 3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is MORYYFLNUXMXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-4-5-10(15)14-12-13-8(2)9(18-12)6-7-11(16)17/h3-7H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid?
3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82058784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).