5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid

C16H20N2O6 — CID 844803

IUPAC5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(N2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C16H20N2O6/c19-14(2-1-3-15(20)21)17-11-4-5-13(12(10-11)16(22)23)18-6-8-24-9-7-18/h4-5,10H,1-3,6-9H2,(H,17,19)(H,20,21)(H,22,23)
InChIKeyJKRSOKSWZMFJJL-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.41
Rot. Bonds7

About 5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid

5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid (PubChem CID 844803) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid
PubChem CID844803
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(N2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C16H20N2O6/c19-14(2-1-3-15(20)21)17-11-4-5-13(12(10-11)16(22)23)18-6-8-24-9-7-18/h4-5,10H,1-3,6-9H2,(H,17,19)(H,20,21)(H,22,23)
InChIKeyJKRSOKSWZMFJJL-UHFFFAOYSA-N
XLogP1.41
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid (CID 844803) is 5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid is O=C(O)CCCC(=O)Nc1ccc(N2CCOCC2)c(C(=O)O)c1.
What is the InChIKey of 5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid?
The InChIKey is JKRSOKSWZMFJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c19-14(2-1-3-15(20)21)17-11-4-5-13(12(10-11)16(22)23)18-6-8-24-9-7-18/h4-5,10H,1-3,6-9H2,(H,17,19)(H,20,21)(H,22,23).
What are the key properties of 5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid?
5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid has a molecular weight of 336.34 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxybutanoylamino)-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 844803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).