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

C13H13N3O4 — CID 43184154

IUPAC2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(NC(Cc1cnc[nH]1)C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C13H13N3O4/c17-10-3-1-8(2-4-10)12(18)16-11(13(19)20)5-9-6-14-7-15-9/h1-4,6-7,11,17H,5H2,(H,14,15)(H,16,18)(H,19,20)
InChIKeySQUHHLRVMULFST-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.54
Rot. Bonds5

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

2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 43184154) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID43184154
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(NC(Cc1cnc[nH]1)C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C13H13N3O4/c17-10-3-1-8(2-4-10)12(18)16-11(13(19)20)5-9-6-14-7-15-9/h1-4,6-7,11,17H,5H2,(H,14,15)(H,16,18)(H,19,20)
InChIKeySQUHHLRVMULFST-UHFFFAOYSA-N
XLogP0.54
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
CID 176831239
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22144096
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;hydrochloride
CID 171040052
3-(1H-imidazol-5-yl)-2-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 107864154

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 43184154) is 2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(NC(Cc1cnc[nH]1)C(=O)O)c1ccc(O)cc1.
What is the InChIKey of 2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is SQUHHLRVMULFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-10-3-1-8(2-4-10)12(18)16-11(13(19)20)5-9-6-14-7-15-9/h1-4,6-7,11,17H,5H2,(H,14,15)(H,16,18)(H,19,20).
What are the key properties of 2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 43184154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).