3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid

C21H37NO3 — CID 163200172

IUPAC3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid
SMILESCCCCCC/C=C/C=C/CCCCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C21H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21(24)25/h7-10H,2-6,11-19H2,1H3,(H,22,23)(H,24,25)/b8-7+,10-9+
InChIKeyJWMYTGFCKUXFGI-XBLVEGMJSA-N
MW351.53 g/mol
LogP5.39
Rot. Bonds17

About 3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid

3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid (PubChem CID 163200172) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid
PubChem CID163200172
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid
SMILESCCCCCC/C=C/C=C/CCCCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C21H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21(24)25/h7-10H,2-6,11-19H2,1H3,(H,22,23)(H,24,25)/b8-7+,10-9+
InChIKeyJWMYTGFCKUXFGI-XBLVEGMJSA-N
XLogP5.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(docosanoylamino)propanoic acid
CID 45357432
3-(tetradecanoylamino)propanoic acid
CID 3662949
3-(dodecanoylamino)propanoic acid;zinc
CID 87141829
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
heptacosa-12,14-dienoic acid
CID 172824582
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid
CID 170549124
N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid
CID 174758491
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008

Frequently Asked Questions

What is the IUPAC name of 3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid?
The IUPAC name of 3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid (CID 163200172) is 3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid is CCCCCC/C=C/C=C/CCCCCCCC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid?
The InChIKey is JWMYTGFCKUXFGI-XBLVEGMJSA-N. The full InChI is InChI=1S/C21H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21(24)25/h7-10H,2-6,11-19H2,1H3,(H,22,23)(H,24,25)/b8-7+,10-9+.
What are the key properties of 3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid?
3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid has a molecular weight of 351.53 g/mol, XLogP of 5.39, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid is sourced from PubChem (CID 163200172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).