(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid

C28H43NO3 — CID 139207940

IUPAC(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C28H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)29-26(28(31)32)24-25(2)3/h12-23,25-26H,4-11,24H2,1-3H3,(H,29,30)(H,31,32)/t26-/m0/s1
InChIKeyCLCRWFPALYJWPM-SANMLTNESA-N
MW441.66 g/mol
LogP7.08
Rot. Bonds18

About (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid

(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid (PubChem CID 139207940) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
PubChem CID139207940
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Name(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C28H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)29-26(28(31)32)24-25(2)3/h12-23,25-26H,4-11,24H2,1-3H3,(H,29,30)(H,31,32)/t26-/m0/s1
InChIKeyCLCRWFPALYJWPM-SANMLTNESA-N
XLogP7.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid (CID 139207940) is (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid?
The InChIKey is CLCRWFPALYJWPM-SANMLTNESA-N. The full InChI is InChI=1S/C28H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)29-26(28(31)32)24-25(2)3/h12-23,25-26H,4-11,24H2,1-3H3,(H,29,30)(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid?
(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid has a molecular weight of 441.66 g/mol, XLogP of 7.08, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 139207940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).