(2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C24H31N3O3 — CID 18346107

IUPAC(2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1ccccc1
InChIInChI=1S/C24H31N3O3/c28-23(19-10-5-4-6-11-19)27-21(24(29)30)14-8-3-1-2-7-13-20-16-15-18-12-9-17-25-22(18)26-20/h4-6,10-11,15-16,21H,1-3,7-9,12-14,17H2,(H,25,26)(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyXKMCVGDSJDOSCV-NRFANRHFSA-N
MW409.53 g/mol
LogP4.21
Rot. Bonds11

About (2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 18346107) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID18346107
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1ccccc1
InChIInChI=1S/C24H31N3O3/c28-23(19-10-5-4-6-11-19)27-21(24(29)30)14-8-3-1-2-7-13-20-16-15-18-12-9-17-25-22(18)26-20/h4-6,10-11,15-16,21H,1-3,7-9,12-14,17H2,(H,25,26)(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyXKMCVGDSJDOSCV-NRFANRHFSA-N
XLogP4.21
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.21
H-Bond Donors ≤ 53
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 (2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 18346107) is (2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is XKMCVGDSJDOSCV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O3/c28-23(19-10-5-4-6-11-19)27-21(24(29)30)14-8-3-1-2-7-13-20-16-15-18-12-9-17-25-22(18)26-20/h4-6,10-11,15-16,21H,1-3,7-9,12-14,17H2,(H,25,26)(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 409.53 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 18346107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).