(5S)-5-(2-oxohexadecanoylamino)nonanoic acid

C25H47NO4 — CID 23643762

IUPAC(5S)-5-(2-oxohexadecanoylamino)nonanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCCC(=O)O
InChIInChI=1S/C25H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23(27)25(30)26-22(18-6-4-2)19-17-21-24(28)29/h22H,3-21H2,1-2H3,(H,26,30)(H,28,29)/t22-/m0/s1
InChIKeyKDKNJRCROKCIMX-QFIPXVFZSA-N
MW425.65 g/mol
LogP6.58
Rot. Bonds22

About (5S)-5-(2-oxohexadecanoylamino)nonanoic acid

(5S)-5-(2-oxohexadecanoylamino)nonanoic acid (PubChem CID 23643762) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is (5S)-5-(2-oxohexadecanoylamino)nonanoic acid.

Molecular Properties

Compound Name(5S)-5-(2-oxohexadecanoylamino)nonanoic acid
PubChem CID23643762
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name(5S)-5-(2-oxohexadecanoylamino)nonanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCCC(=O)O
InChIInChI=1S/C25H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23(27)25(30)26-22(18-6-4-2)19-17-21-24(28)29/h22H,3-21H2,1-2H3,(H,26,30)(H,28,29)/t22-/m0/s1
InChIKeyKDKNJRCROKCIMX-QFIPXVFZSA-N
XLogP6.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-oxohexadecanoylamino)nonanoic acid?
The IUPAC name of (5S)-5-(2-oxohexadecanoylamino)nonanoic acid (CID 23643762) is (5S)-5-(2-oxohexadecanoylamino)nonanoic acid.
What is the SMILES notation for (5S)-5-(2-oxohexadecanoylamino)nonanoic acid?
The canonical SMILES for (5S)-5-(2-oxohexadecanoylamino)nonanoic acid is CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCCC(=O)O.
What is the InChIKey of (5S)-5-(2-oxohexadecanoylamino)nonanoic acid?
The InChIKey is KDKNJRCROKCIMX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23(27)25(30)26-22(18-6-4-2)19-17-21-24(28)29/h22H,3-21H2,1-2H3,(H,26,30)(H,28,29)/t22-/m0/s1.
What are the key properties of (5S)-5-(2-oxohexadecanoylamino)nonanoic acid?
(5S)-5-(2-oxohexadecanoylamino)nonanoic acid has a molecular weight of 425.65 g/mol, XLogP of 6.58, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-oxohexadecanoylamino)nonanoic acid is sourced from PubChem (CID 23643762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).