3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid

C12H13N3O3S — CID 79803400

IUPAC3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid
SMILESCc1cscc1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-7-4-19-5-9(7)11(16)15-10(12(17)18)2-8-3-13-6-14-8/h3-6,10H,2H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXNLYFRBSKVWCJW-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.21
Rot. Bonds5

About 3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid (PubChem CID 79803400) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid
PubChem CID79803400
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid
SMILESCc1cscc1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-7-4-19-5-9(7)11(16)15-10(12(17)18)2-8-3-13-6-14-8/h3-6,10H,2H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXNLYFRBSKVWCJW-UHFFFAOYSA-N
XLogP1.21
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
3-(1H-imidazol-5-yl)-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]propanoic acid
CID 16774910
(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 63049630
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62829195
3-(1H-imidazol-5-yl)-2-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 104772661
(2R)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 104894236
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949497
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
(2S)-2-[(2-chlorofuran-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 106683292
2-[(3-chloropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66462995
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid (CID 79803400) is 3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid is Cc1cscc1C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid?
The InChIKey is XNLYFRBSKVWCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7-4-19-5-9(7)11(16)15-10(12(17)18)2-8-3-13-6-14-8/h3-6,10H,2H2,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 79803400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).