(2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid

C19H31N3O3 — CID 70138813

IUPAC(2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCC(=O)N[C@@H](CCCCCCCC1=CC=C2CCCNC2N1)C(=O)O
InChIInChI=1S/C19H31N3O3/c1-14(23)21-17(19(24)25)10-6-4-2-3-5-9-16-12-11-15-8-7-13-20-18(15)22-16/h11-12,17-18,20,22H,2-10,13H2,1H3,(H,21,23)(H,24,25)/t17-,18?/m0/s1
InChIKeyYAUZPRPSAVIINR-ZENAZSQFSA-N
MW349.48 g/mol
LogP2.43
Rot. Bonds10

About (2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 70138813) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is (2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID70138813
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name(2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCC(=O)N[C@@H](CCCCCCCC1=CC=C2CCCNC2N1)C(=O)O
InChIInChI=1S/C19H31N3O3/c1-14(23)21-17(19(24)25)10-6-4-2-3-5-9-16-12-11-15-8-7-13-20-18(15)22-16/h11-12,17-18,20,22H,2-10,13H2,1H3,(H,21,23)(H,24,25)/t17-,18?/m0/s1
InChIKeyYAUZPRPSAVIINR-ZENAZSQFSA-N
XLogP2.43
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.43
H-Bond Donors ≤ 54
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-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 70138813) is (2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid is CC(=O)N[C@@H](CCCCCCCC1=CC=C2CCCNC2N1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is YAUZPRPSAVIINR-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-14(23)21-17(19(24)25)10-6-4-2-3-5-9-16-12-11-15-8-7-13-20-18(15)22-16/h11-12,17-18,20,22H,2-10,13H2,1H3,(H,21,23)(H,24,25)/t17-,18?/m0/s1.
What are the key properties of (2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 349.48 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-9-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 70138813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).