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

C24H29N3O4 — CID 10432418

IUPAC(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCC2
InChIInChI=1S/C24H29N3O4/c28-22(6-2-1-5-19-10-9-17-4-3-12-25-24(17)26-19)27-20(15-23(29)30)18-8-7-16-11-13-31-21(16)14-18/h7-10,14,20H,1-6,11-13,15H2,(H,25,26)(H,27,28)(H,29,30)/t20-/m0/s1
InChIKeyXSXPFCDFDWOKST-FQEVSTJZSA-N
MW423.51 g/mol
LogP3.42
Rot. Bonds9

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

(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 10432418) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
PubChem CID10432418
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCC2
InChIInChI=1S/C24H29N3O4/c28-22(6-2-1-5-19-10-9-17-4-3-12-25-24(17)26-19)27-20(15-23(29)30)18-8-7-16-11-13-31-21(16)14-18/h7-10,14,20H,1-6,11-13,15H2,(H,25,26)(H,27,28)(H,29,30)/t20-/m0/s1
InChIKeyXSXPFCDFDWOKST-FQEVSTJZSA-N
XLogP3.42
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.42
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 (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The IUPAC name of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 10432418) is (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The canonical SMILES for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCC2.
What is the InChIKey of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The InChIKey is XSXPFCDFDWOKST-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N3O4/c28-22(6-2-1-5-19-10-9-17-4-3-12-25-24(17)26-19)27-20(15-23(29)30)18-8-7-16-11-13-31-21(16)14-18/h7-10,14,20H,1-6,11-13,15H2,(H,25,26)(H,27,28)(H,29,30)/t20-/m0/s1.
What are the key properties of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 423.51 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 10432418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).