(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid

C25H37NO4 — CID 54001137

IUPAC(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C25H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)26-23(22-27)25(29)30/h10-21,23,27H,2-9,22H2,1H3,(H,26,28)(H,29,30)/t23-/m0/s1
InChIKeyKLRPGCWRBUEBPX-QHCPKHFHSA-N
MW415.57 g/mol
LogP5.03
Rot. Bonds17

About (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid

(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid (PubChem CID 54001137) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid
PubChem CID54001137
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C25H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)26-23(22-27)25(29)30/h10-21,23,27H,2-9,22H2,1H3,(H,26,28)(H,29,30)/t23-/m0/s1
InChIKeyKLRPGCWRBUEBPX-QHCPKHFHSA-N
XLogP5.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid (CID 54001137) is (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid?
The InChIKey is KLRPGCWRBUEBPX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)26-23(22-27)25(29)30/h10-21,23,27H,2-9,22H2,1H3,(H,26,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid?
(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid has a molecular weight of 415.57 g/mol, XLogP of 5.03, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 54001137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).