2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid

C23H26N2O4 — CID 119348761

IUPAC2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CC2CCCCC2N1C(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C23H26N2O4/c1-14(23(28)29)24-21(26)20-13-17-8-4-5-9-19(17)25(20)22(27)18-11-10-15-6-2-3-7-16(15)12-18/h2-3,6-7,10-12,14,17,19-20H,4-5,8-9,13H2,1H3,(H,24,26)(H,28,29)
InChIKeyLJBFPXMRFVDJLV-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.20
Rot. Bonds4

About 2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid

2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid (PubChem CID 119348761) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
PubChem CID119348761
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CC2CCCCC2N1C(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C23H26N2O4/c1-14(23(28)29)24-21(26)20-13-17-8-4-5-9-19(17)25(20)22(27)18-11-10-15-6-2-3-7-16(15)12-18/h2-3,6-7,10-12,14,17,19-20H,4-5,8-9,13H2,1H3,(H,24,26)(H,28,29)
InChIKeyLJBFPXMRFVDJLV-UHFFFAOYSA-N
XLogP3.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid (CID 119348761) is 2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid is CC(NC(=O)C1CC2CCCCC2N1C(=O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid?
The InChIKey is LJBFPXMRFVDJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14(23(28)29)24-21(26)20-13-17-8-4-5-9-19(17)25(20)22(27)18-11-10-15-6-2-3-7-16(15)12-18/h2-3,6-7,10-12,14,17,19-20H,4-5,8-9,13H2,1H3,(H,24,26)(H,28,29).
What are the key properties of 2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid?
2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119348761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).