2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid

C13H18N2O5S — CID 94970360

IUPAC2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid
SMILESCCC(CC)c1nc(NC(=O)CCC(=O)O)sc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-3-7(4-2)10-11(12(19)20)21-13(15-10)14-8(16)5-6-9(17)18/h7H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H,14,15,16)
InChIKeyUGFGIJJUMIIBLI-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.55
Rot. Bonds8

About 2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid

2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 94970360) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid
PubChem CID94970360
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid
SMILESCCC(CC)c1nc(NC(=O)CCC(=O)O)sc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-3-7(4-2)10-11(12(19)20)21-13(15-10)14-8(16)5-6-9(17)18/h7H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H,14,15,16)
InChIKeyUGFGIJJUMIIBLI-UHFFFAOYSA-N
XLogP2.55
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethylbutanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid
CID 94970351
2-[(2-phenylacetyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226440
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797
4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 39187263
5-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
CID 110442604
4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
CID 28803672
2-(cyclopropanecarbonylamino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226430
5-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-5-oxopentanoic acid
CID 110442608
2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 94970416
2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82226333
4-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 3431018
2-(phenylcarbamoylamino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226441

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid (CID 94970360) is 2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid is CCC(CC)c1nc(NC(=O)CCC(=O)O)sc1C(=O)O.
What is the InChIKey of 2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UGFGIJJUMIIBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-7(4-2)10-11(12(19)20)21-13(15-10)14-8(16)5-6-9(17)18/h7H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H,14,15,16).
What are the key properties of 2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid?
2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94970360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).