(2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid

C24H45NO4 — CID 58214499

IUPAC(2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)CC(CCC(=O)NCC)C(=O)O
InChIInChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)20-21(24(28)29)18-19-23(27)25-4-2/h21H,3-20H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyCNPHYRNJBOKNCG-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.04
Rot. Bonds21

About (2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid

(2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid (PubChem CID 58214499) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid
PubChem CID58214499
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Name(2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)CC(CCC(=O)NCC)C(=O)O
InChIInChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)20-21(24(28)29)18-19-23(27)25-4-2/h21H,3-20H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyCNPHYRNJBOKNCG-UHFFFAOYSA-N
XLogP6.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid
CID 158626288
N-ethylhexadecanamide
CID 18377756
N-ethyltridecanamide
CID 23297417
2-decyl-4-oxohenicos-12-enoic acid
CID 173434163
(2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen
CID 161139187
(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
CID 147169147
(2R)-2-methyl-4-oxopentadecanoic acid
CID 163018210
2-[(heptanoylamino)methyl]pentanoic acid
CID 65218946
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
2-[2-(octadecanoylamino)ethyl]docosanoic acid
CID 23189077

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid?
The IUPAC name of (2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid (CID 58214499) is (2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid.
What is the SMILES notation for (2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid?
The canonical SMILES for (2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid is CCCCCCCCCCCCCCCC(=O)CC(CCC(=O)NCC)C(=O)O.
What is the InChIKey of (2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid?
The InChIKey is CNPHYRNJBOKNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)20-21(24(28)29)18-19-23(27)25-4-2/h21H,3-20H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of (2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid?
(2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid has a molecular weight of 411.63 g/mol, XLogP of 6.04, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid is sourced from PubChem (CID 58214499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).