14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid

C26H48N2O6 — CID 123875008

IUPAC14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid
SMILESCC[C@H](CCCCNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)CC(CO)C(N)=O
InChIInChI=1S/C26H48N2O6/c1-2-21(23(30)19-22(20-29)26(27)34)15-13-14-18-28-24(31)16-11-9-7-5-3-4-6-8-10-12-17-25(32)33/h21-22,29H,2-20H2,1H3,(H2,27,34)(H,28,31)(H,32,33)/t21-,22?/m1/s1
InChIKeyZMZHKFDBRUYTAA-ZMFCMNQTSA-N
MW484.68 g/mol
LogP4.12
Rot. Bonds24

About 14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid

14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid (PubChem CID 123875008) has the molecular formula C26H48N2O6 and a molecular weight of 484.68 g/mol. Its IUPAC name is 14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

Compound Name14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid
PubChem CID123875008
Molecular FormulaC26H48N2O6
Molecular Weight484.68 g/mol
Exact Mass484.35
IUPAC Name14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid
SMILESCC[C@H](CCCCNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)CC(CO)C(N)=O
InChIInChI=1S/C26H48N2O6/c1-2-21(23(30)19-22(20-29)26(27)34)15-13-14-18-28-24(31)16-11-9-7-5-3-4-6-8-10-12-17-25(32)33/h21-22,29H,2-20H2,1H3,(H2,27,34)(H,28,31)(H,32,33)/t21-,22?/m1/s1
InChIKeyZMZHKFDBRUYTAA-ZMFCMNQTSA-N
XLogP4.12
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid with MolForge

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Related Compounds

18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid
CID 123488781
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid
CID 158040348
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
11-(dodecanoylamino)undecanoic acid
CID 4163254
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
2-[2-(octadecanoylamino)ethyl]decanediamide
CID 150830211

Frequently Asked Questions

What is the IUPAC name of 14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid?
The IUPAC name of 14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid (CID 123875008) is 14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid.
What is the SMILES notation for 14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid?
The canonical SMILES for 14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid is CC[C@H](CCCCNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)CC(CO)C(N)=O.
What is the InChIKey of 14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid?
The InChIKey is ZMZHKFDBRUYTAA-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H48N2O6/c1-2-21(23(30)19-22(20-29)26(27)34)15-13-14-18-28-24(31)16-11-9-7-5-3-4-6-8-10-12-17-25(32)33/h21-22,29H,2-20H2,1H3,(H2,27,34)(H,28,31)(H,32,33)/t21-,22?/m1/s1.
What are the key properties of 14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid?
14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid has a molecular weight of 484.68 g/mol, XLogP of 4.12, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 123875008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).