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

C13H12ClN3O4 — CID 43100089

IUPAC2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(NC(Cc1cnc[nH]1)C(=O)O)c1ccc(Cl)cc1O
InChIInChI=1S/C13H12ClN3O4/c14-7-1-2-9(11(18)3-7)12(19)17-10(13(20)21)4-8-5-15-6-16-8/h1-3,5-6,10,18H,4H2,(H,15,16)(H,17,19)(H,20,21)
InChIKeyDIZSHWSUUFBIBB-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.19
Rot. Bonds5

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

2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 43100089) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID43100089
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(NC(Cc1cnc[nH]1)C(=O)O)c1ccc(Cl)cc1O
InChIInChI=1S/C13H12ClN3O4/c14-7-1-2-9(11(18)3-7)12(19)17-10(13(20)21)4-8-5-15-6-16-8/h1-3,5-6,10,18H,4H2,(H,15,16)(H,17,19)(H,20,21)
InChIKeyDIZSHWSUUFBIBB-UHFFFAOYSA-N
XLogP1.19
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
2-[(3-chloropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66462995
(2S)-2-[(2-chlorofuran-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 106683292
(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 63049630
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894207
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62829195
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
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-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 43100089) is 2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(NC(Cc1cnc[nH]1)C(=O)O)c1ccc(Cl)cc1O.
What is the InChIKey of 2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is DIZSHWSUUFBIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c14-7-1-2-9(11(18)3-7)12(19)17-10(13(20)21)4-8-5-15-6-16-8/h1-3,5-6,10,18H,4H2,(H,15,16)(H,17,19)(H,20,21).
What are the key properties of 2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 309.71 g/mol, XLogP of 1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 43100089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).