2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C15H17N3O4 — CID 108801732

IUPAC2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCOc1cccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)c1
InChIInChI=1S/C15H17N3O4/c1-2-22-12-5-3-4-10(6-12)14(19)18-13(15(20)21)7-11-8-16-9-17-11/h3-6,8-9,13H,2,7H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyJKIMBIXWFTWADG-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.23
Rot. Bonds7

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

2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 108801732) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID108801732
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCOc1cccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)c1
InChIInChI=1S/C15H17N3O4/c1-2-22-12-5-3-4-10(6-12)14(19)18-13(15(20)21)7-11-8-16-9-17-11/h3-6,8-9,13H,2,7H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyJKIMBIXWFTWADG-UHFFFAOYSA-N
XLogP1.23
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
3-(1H-imidazol-5-yl)-2-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 107864154
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 114326240
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
(2R)-2-[(2-ethoxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28777519
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 108801732) is 2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CCOc1cccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)c1.
What is the InChIKey of 2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is JKIMBIXWFTWADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-2-22-12-5-3-4-10(6-12)14(19)18-13(15(20)21)7-11-8-16-9-17-11/h3-6,8-9,13H,2,7H2,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 108801732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).