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

C13H15N3O4S — CID 81084843

IUPAC3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid
SMILESCOCC(NC(=O)c1cc(-c2csc(C)n2)c[nH]1)C(=O)O
InChIInChI=1S/C13H15N3O4S/c1-7-15-11(6-21-7)8-3-9(14-4-8)12(17)16-10(5-20-2)13(18)19/h3-4,6,10,14H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVCGRBMVLHROCNI-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.28
Rot. Bonds6

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

3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid (PubChem CID 81084843) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid
PubChem CID81084843
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid
SMILESCOCC(NC(=O)c1cc(-c2csc(C)n2)c[nH]1)C(=O)O
InChIInChI=1S/C13H15N3O4S/c1-7-15-11(6-21-7)8-3-9(14-4-8)12(17)16-10(5-20-2)13(18)19/h3-4,6,10,14H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVCGRBMVLHROCNI-UHFFFAOYSA-N
XLogP1.28
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
CID 16779909
N-[(2S)-1-aminopropan-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 120506653
N-(2-amino-2-methylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
CID 119626504
N'-benzoyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbohydrazide
CID 35513092
N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
CID 119405470
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate
CID 41113795
N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 111433112
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 112797856
N-(2-methoxy-3-pyridinyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 75403467
4-(2-methyl-1,3-thiazol-4-yl)-N-pyrrolidin-3-yl-1H-pyrrole-2-carboxamide
CID 119450224
N-[(3-hydroxyphenyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 71137212
4-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 35512035

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid (CID 81084843) is 3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid is COCC(NC(=O)c1cc(-c2csc(C)n2)c[nH]1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid?
The InChIKey is VCGRBMVLHROCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-7-15-11(6-21-7)8-3-9(14-4-8)12(17)16-10(5-20-2)13(18)19/h3-4,6,10,14H,5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid?
3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 81084843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).