5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid

C17H18N2O6 — CID 168595086

IUPAC5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid
SMILESO=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NCC(O)CO)c1
InChIInChI=1S/C17H18N2O6/c20-9-13(21)8-18-11-3-1-2-10(6-11)16(23)19-12-4-5-15(22)14(7-12)17(24)25/h1-7,13,18,20-22H,8-9H2,(H,19,23)(H,24,25)
InChIKeyXUOMCYXDQLTRIH-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.11
Rot. Bonds7

About 5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid

5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid (PubChem CID 168595086) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid
PubChem CID168595086
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid
SMILESO=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NCC(O)CO)c1
InChIInChI=1S/C17H18N2O6/c20-9-13(21)8-18-11-3-1-2-10(6-11)16(23)19-12-4-5-15(22)14(7-12)17(24)25/h1-7,13,18,20-22H,8-9H2,(H,19,23)(H,24,25)
InChIKeyXUOMCYXDQLTRIH-UHFFFAOYSA-N
XLogP1.11
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.34
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroxypropylamino)-N-pyridin-3-ylbenzamide
CID 168597603
4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
N-(2,6-diethylphenyl)-3-(2,3-dihydroxypropylamino)benzamide
CID 168594455
3-(2,3-dihydroxypropylamino)-N-(2-methylphenyl)benzamide
CID 168596635
N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzamide
CID 168636757
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235
3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzamide
CID 168638185
[3-(2,3-dihydroxypropylamino)phenyl]urea
CID 23202913
2-hydroxy-5-[(3-propoxybenzoyl)amino]benzoic acid
CID 28672191
5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride
CID 78333464
5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid
CID 168594404

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid (CID 168595086) is 5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid is O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NCC(O)CO)c1.
What is the InChIKey of 5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is XUOMCYXDQLTRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c20-9-13(21)8-18-11-3-1-2-10(6-11)16(23)19-12-4-5-15(22)14(7-12)17(24)25/h1-7,13,18,20-22H,8-9H2,(H,19,23)(H,24,25).
What are the key properties of 5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid?
5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 346.34 g/mol, XLogP of 1.11, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 168595086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).