13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid

C19H34N2O4 — CID 74959940

IUPAC13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid
SMILESCCCCNC(=O)C(=O)NCCCCC=CCCCCCCC(=O)O
InChIInChI=1S/C19H34N2O4/c1-2-3-15-20-18(24)19(25)21-16-13-11-9-7-5-4-6-8-10-12-14-17(22)23/h5,7H,2-4,6,8-16H2,1H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyYJEAFIXGOUHZFP-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.17
Rot. Bonds15

About 13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid

13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid (PubChem CID 74959940) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is 13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid.

Molecular Properties

Compound Name13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid
PubChem CID74959940
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid
SMILESCCCCNC(=O)C(=O)NCCCCC=CCCCCCCC(=O)O
InChIInChI=1S/C19H34N2O4/c1-2-3-15-20-18(24)19(25)21-16-13-11-9-7-5-4-6-8-10-12-14-17(22)23/h5,7H,2-4,6,8-16H2,1H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyYJEAFIXGOUHZFP-UHFFFAOYSA-N
XLogP3.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Oleoylglycine
CID 6436908
9-Octadecenoic acid (9Z)-, compd. with N-butyl-1-butanamine (1:1)
CID 5354265
N-Linoleoyl glycine
CID 6433346
9-Octadecenoic acid (9Z)-, compd. with N1-(2-aminoethyl)-1,2-ethanediamine (1:?)
CID 6441410
Ricinoleamidopropyl Betaine
CID 76969851
13-(3-Pentyluredo)tridec-8(Z)-enoic acid
CID 44234656
Potassium Cocoyl Glycinate
CID 168006456
9-Octadecenoic acid (9Z)-, compd. with N1-(9Z)-9-octadecen-1-yl-1,3-propanediamine (1:?)
CID 6441611
9-Octadecenoic acid (9Z)-, reaction products with triethylenetetramine
CID 6455972
carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide
CID 20838693
Sodium (Z)-N-[2-[(2-hydroxyethyl)(1-oxo-9-octadecenyl)amino]ethyl]glycinate
CID 44147250
13-(3-n-Pentylureido)tridec-8(E)-enoic acid
CID 44234663

Frequently Asked Questions

What is the IUPAC name of 13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid?
The IUPAC name of 13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid (CID 74959940) is 13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid.
What is the SMILES notation for 13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid?
The canonical SMILES for 13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid is CCCCNC(=O)C(=O)NCCCCC=CCCCCCCC(=O)O.
What is the InChIKey of 13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid?
The InChIKey is YJEAFIXGOUHZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-2-3-15-20-18(24)19(25)21-16-13-11-9-7-5-4-6-8-10-12-14-17(22)23/h5,7H,2-4,6,8-16H2,1H3,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of 13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid?
13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.17, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid is sourced from PubChem (CID 74959940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).