2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid

C13H14N4O4 — CID 104833760

IUPAC2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1cnc[nH]1)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C13H14N4O4/c18-11-9(12(19)20)2-1-3-10(11)17-13(21)15-5-4-8-6-14-7-16-8/h1-3,6-7,18H,4-5H2,(H,14,16)(H,19,20)(H2,15,17,21)
InChIKeyUXFFDHSHSRBXBR-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.18
Rot. Bonds5

About 2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid

2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 104833760) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
PubChem CID104833760
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1cnc[nH]1)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C13H14N4O4/c18-11-9(12(19)20)2-1-3-10(11)17-13(21)15-5-4-8-6-14-7-16-8/h1-3,6-7,18H,4-5H2,(H,14,16)(H,19,20)(H2,15,17,21)
InChIKeyUXFFDHSHSRBXBR-UHFFFAOYSA-N
XLogP1.18
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid
CID 65231525
3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833565
2-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]phenyl]-N,N-dimethylacetamide
CID 118789686
3-chloro-4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 65231714
1-(3-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231550
1-(2,4-difluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 10825620
N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylprop-2-ynamide
CID 65231264
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-hydroxybenzoic acid
CID 106239093
3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
copper;tetrakis(1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methylphenyl)urea);dichloride
CID 139185524
1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 65231458

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid (CID 104833760) is 2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid is O=C(NCCc1cnc[nH]1)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is UXFFDHSHSRBXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-11-9(12(19)20)2-1-3-10(11)17-13(21)15-5-4-8-6-14-7-16-8/h1-3,6-7,18H,4-5H2,(H,14,16)(H,19,20)(H2,15,17,21).
What are the key properties of 2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid?
2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 104833760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).