2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid

C25H39NO3 — CID 122452849

IUPAC2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=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)/b6-5+,9-8+,12-11+,15-14+,18-17+
InChIKeyVGMPIDIHWXJAOH-LRKAYDMASA-N
MW401.59 g/mol
LogP6.13
Rot. Bonds16

About 2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid

2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid (PubChem CID 122452849) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid
PubChem CID122452849
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=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)/b6-5+,9-8+,12-11+,15-14+,18-17+
InChIKeyVGMPIDIHWXJAOH-LRKAYDMASA-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'}

Analyze 2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
CID 171117103
(5E,8E,11E,14E,17E)-N-(1-hydroxypropan-2-yl)icosa-5,8,11,14,17-pentaenamide
CID 171042572
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
CID 156963047
(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 125183521
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(5Z,8Z,11Z)-tetradeca-5,8,11-trienoic acid
CID 118863896
(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119359647
(2R)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119368410
methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate
CID 123595482

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid (CID 122452849) is 2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid?
The InChIKey is VGMPIDIHWXJAOH-LRKAYDMASA-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)/b6-5+,9-8+,12-11+,15-14+,18-17+.
What are the key properties of 2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid?
2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-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-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 122452849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).