2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid

C25H39NO3 — CID 123338795

IUPAC2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C25H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)26-24(22(2)3)25(28)29/h5-6,8-9,11-12,14-15,17-18,22,24H,4,7,10,13,16,19-21H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyVGMPIDIHWXJAOH-UHFFFAOYSA-N
MW401.59 g/mol
LogP6.13
Rot. Bonds16

About 2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid

2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid (PubChem CID 123338795) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid
PubChem CID123338795
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C25H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)26-24(22(2)3)25(28)29/h5-6,8-9,11-12,14-15,17-18,22,24H,4,7,10,13,16,19-21H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyVGMPIDIHWXJAOH-UHFFFAOYSA-N
XLogP6.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.13
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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Frequently Asked Questions

What is the IUPAC name of 2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid (CID 123338795) is 2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid?
The InChIKey is VGMPIDIHWXJAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)26-24(22(2)3)25(28)29/h5-6,8-9,11-12,14-15,17-18,22,24H,4,7,10,13,16,19-21H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid?
2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid has a molecular weight of 401.59 g/mol, XLogP of 6.13, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 123338795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).