4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid

C15H21NO5 — CID 62715793

IUPAC4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid
SMILESCCCOCCC(=O)N(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21NO5/c1-2-10-21-11-7-14(18)16(8-9-17)13-5-3-12(4-6-13)15(19)20/h3-6,17H,2,7-11H2,1H3,(H,19,20)
InChIKeyRTSYYVTVBFOEQO-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.53
Rot. Bonds9

About 4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid

4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid (PubChem CID 62715793) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid
PubChem CID62715793
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid
SMILESCCCOCCC(=O)N(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21NO5/c1-2-10-21-11-7-14(18)16(8-9-17)13-5-3-12(4-6-13)15(19)20/h3-6,17H,2,7-11H2,1H3,(H,19,20)
InChIKeyRTSYYVTVBFOEQO-UHFFFAOYSA-N
XLogP1.53
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid?
The IUPAC name of 4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid (CID 62715793) is 4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid?
The canonical SMILES for 4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid is CCCOCCC(=O)N(CCO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid?
The InChIKey is RTSYYVTVBFOEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-2-10-21-11-7-14(18)16(8-9-17)13-5-3-12(4-6-13)15(19)20/h3-6,17H,2,7-11H2,1H3,(H,19,20).
What are the key properties of 4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid?
4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid is sourced from PubChem (CID 62715793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).