3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid

C13H15N3O3S — CID 43169959

IUPAC3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid
SMILESCc1nc(-c2cc(C(=O)NCCC(=O)O)n(C)c2)cs1
InChIInChI=1S/C13H15N3O3S/c1-8-15-10(7-20-8)9-5-11(16(2)6-9)13(19)14-4-3-12(17)18/h5-7H,3-4H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyKPMVIXIUOQOTKZ-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.66
Rot. Bonds5

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

3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid (PubChem CID 43169959) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid
PubChem CID43169959
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid
SMILESCc1nc(-c2cc(C(=O)NCCC(=O)O)n(C)c2)cs1
InChIInChI=1S/C13H15N3O3S/c1-8-15-10(7-20-8)9-5-11(16(2)6-9)13(19)14-4-3-12(17)18/h5-7H,3-4H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyKPMVIXIUOQOTKZ-UHFFFAOYSA-N
XLogP1.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 71251029
N-(3-amino-2-hydroxy-3-oxopropyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 106166200
N-(1-hydroxy-3-methylbutan-2-yl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 79249351
N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 27009458
1-methyl-N-(3-methylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 27007771
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone
CID 79027845
(1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate
CID 42923613
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 25324293
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 42922934
3-[(1-hydroxy-4-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 70678746
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid (CID 43169959) is 3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid is Cc1nc(-c2cc(C(=O)NCCC(=O)O)n(C)c2)cs1.
What is the InChIKey of 3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid?
The InChIKey is KPMVIXIUOQOTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8-15-10(7-20-8)9-5-11(16(2)6-9)13(19)14-4-3-12(17)18/h5-7H,3-4H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid?
3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid has a molecular weight of 293.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 43169959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).