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

C18H17N3O3S — CID 155888433

IUPAC3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)sc1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-11-7-15(25-16(11)12-5-3-2-4-6-12)17(22)21-14(18(23)24)8-13-9-19-10-20-13/h2-7,9-10,14H,8H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyJEXAOMCTGXEXLE-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.87
Rot. Bonds6

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

3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 155888433) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid
PubChem CID155888433
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)sc1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-11-7-15(25-16(11)12-5-3-2-4-6-12)17(22)21-14(18(23)24)8-13-9-19-10-20-13/h2-7,9-10,14H,8H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyJEXAOMCTGXEXLE-UHFFFAOYSA-N
XLogP2.87
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.87
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
(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 93306133
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid
CID 79803400
(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 63049630
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
3-(1H-imidazol-5-yl)-2-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 107864154
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
(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175665144
(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 23642271
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid (CID 155888433) is 3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid is Cc1cc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)sc1-c1ccccc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is JEXAOMCTGXEXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-7-15(25-16(11)12-5-3-2-4-6-12)17(22)21-14(18(23)24)8-13-9-19-10-20-13/h2-7,9-10,14H,8H2,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 355.42 g/mol, XLogP of 2.87, 6 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-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 155888433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).