17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid

C23H44N2O4 — CID 87604543

IUPAC17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid
SMILESO=CCCNCCC(=O)NCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H44N2O4/c26-21-15-18-24-20-17-22(27)25-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-23(28)29/h21,24H,1-20H2,(H,25,27)(H,28,29)
InChIKeyMKJFJUWJLODRKK-UHFFFAOYSA-N
MW412.62 g/mol
LogP4.61
Rot. Bonds23

About 17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid

17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid (PubChem CID 87604543) has the molecular formula C23H44N2O4 and a molecular weight of 412.62 g/mol. Its IUPAC name is 17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid.

Molecular Properties

Compound Name17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid
PubChem CID87604543
Molecular FormulaC23H44N2O4
Molecular Weight412.62 g/mol
Exact Mass412.33
IUPAC Name17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid
SMILESO=CCCNCCC(=O)NCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H44N2O4/c26-21-15-18-24-20-17-22(27)25-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-23(28)29/h21,24H,1-20H2,(H,25,27)(H,28,29)
InChIKeyMKJFJUWJLODRKK-UHFFFAOYSA-N
XLogP4.61
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
8-(8-aminooctanoylamino)octanoic acid
CID 16654921
11-(dodecanoylamino)undecanoic acid
CID 4163254
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid
CID 173042619
7-[4-(methylamino)butanoylamino]heptanoic acid
CID 61158719

Frequently Asked Questions

What is the IUPAC name of 17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid?
The IUPAC name of 17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid (CID 87604543) is 17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid.
What is the SMILES notation for 17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid?
The canonical SMILES for 17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid is O=CCCNCCC(=O)NCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid?
The InChIKey is MKJFJUWJLODRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O4/c26-21-15-18-24-20-17-22(27)25-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-23(28)29/h21,24H,1-20H2,(H,25,27)(H,28,29).
What are the key properties of 17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid?
17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid has a molecular weight of 412.62 g/mol, XLogP of 4.61, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid is sourced from PubChem (CID 87604543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).