3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

C23H29N3O4 — CID 118721321

IUPAC3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESCOc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIInChI=1S/C23H29N3O4/c1-30-19-9-4-6-17(14-19)20(15-22(28)29)26-21(27)10-3-2-8-18-12-11-16-7-5-13-24-23(16)25-18/h4,6,9,11-12,14,20H,2-3,5,7-8,10,13,15H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyUNCCZOQBJPENMD-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.49
Rot. Bonds10

About 3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 118721321) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
PubChem CID118721321
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESCOc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIInChI=1S/C23H29N3O4/c1-30-19-9-4-6-17(14-19)20(15-22(28)29)26-21(27)10-3-2-8-18-12-11-16-7-5-13-24-23(16)25-18/h4,6,9,11-12,14,20H,2-3,5,7-8,10,13,15H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyUNCCZOQBJPENMD-UHFFFAOYSA-N
XLogP3.49
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The IUPAC name of 3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 118721321) is 3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is COc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The InChIKey is UNCCZOQBJPENMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-30-19-9-4-6-17(14-19)20(15-22(28)29)26-21(27)10-3-2-8-18-12-11-16-7-5-13-24-23(16)25-18/h4,6,9,11-12,14,20H,2-3,5,7-8,10,13,15H2,1H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 411.50 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 118721321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).