3-methyl-2-(octadec-9-enoylamino)pentanoic acid

C24H45NO3 — CID 75955258

IUPAC3-methyl-2-(octadec-9-enoylamino)pentanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyTYWACVZIFBZIQZ-UHFFFAOYSA-N
MW395.63 g/mol
LogP6.64
Rot. Bonds19

About 3-methyl-2-(octadec-9-enoylamino)pentanoic acid

3-methyl-2-(octadec-9-enoylamino)pentanoic acid (PubChem CID 75955258) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is 3-methyl-2-(octadec-9-enoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(octadec-9-enoylamino)pentanoic acid
PubChem CID75955258
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Name3-methyl-2-(octadec-9-enoylamino)pentanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyTYWACVZIFBZIQZ-UHFFFAOYSA-N
XLogP6.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Oleoylglycine
CID 6436908
N-Linoleoyl glycine
CID 6433346
N-oleoyl leucine
CID 52922067
(-)-JA-L-Ile
CID 5497150
N-oleoyl isoleucine
CID 52922065
N-Oleoyl glutamine
CID 52922072
N-arachidonoyl alanine
CID 40846579
Potassium Cocoyl Glycinate
CID 168006456
Glutamic acid linoleamide
CID 6444189
13-n-Heptanamidotridec-8(Z)-enoic acid
CID 44235171
14-(n-Hexylamino)-14-oxotetradec-8(Z)-enoic acid
CID 44235175
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
CID 66556285

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(octadec-9-enoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(octadec-9-enoylamino)pentanoic acid (CID 75955258) is 3-methyl-2-(octadec-9-enoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(octadec-9-enoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(octadec-9-enoylamino)pentanoic acid is CCCCCCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 3-methyl-2-(octadec-9-enoylamino)pentanoic acid?
The InChIKey is TYWACVZIFBZIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 3-methyl-2-(octadec-9-enoylamino)pentanoic acid?
3-methyl-2-(octadec-9-enoylamino)pentanoic acid has a molecular weight of 395.63 g/mol, XLogP of 6.64, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(octadec-9-enoylamino)pentanoic acid is sourced from PubChem (CID 75955258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).