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

C25H38NO7P — CID 54296346

IUPAC(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@@H](COP(=O)(O)O)C(=O)O
InChIInChI=1S/C25H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23(25(28)29)22-33-34(30,31)32/h10-21,23H,2-9,22H2,1H3,(H,26,27)(H,28,29)(H2,30,31,32)/t23-/m0/s1
InChIKeySBAVEUFTMHICNP-QHCPKHFHSA-N
MW495.55 g/mol
LogP5.14
Rot. Bonds19

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

(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid (PubChem CID 54296346) has the molecular formula C25H38NO7P and a molecular weight of 495.55 g/mol. Its IUPAC name is (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid
PubChem CID54296346
Molecular FormulaC25H38NO7P
Molecular Weight495.55 g/mol
Exact Mass495.24
IUPAC Name(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@@H](COP(=O)(O)O)C(=O)O
InChIInChI=1S/C25H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23(25(28)29)22-33-34(30,31)32/h10-21,23H,2-9,22H2,1H3,(H,26,27)(H,28,29)(H2,30,31,32)/t23-/m0/s1
InChIKeySBAVEUFTMHICNP-QHCPKHFHSA-N
XLogP5.14
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-phosphonooxypropanoic acid?
The IUPAC name of (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid (CID 54296346) is (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid.
What is the SMILES notation for (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid?
The canonical SMILES for (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@@H](COP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid?
The InChIKey is SBAVEUFTMHICNP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23(25(28)29)22-33-34(30,31)32/h10-21,23H,2-9,22H2,1H3,(H,26,27)(H,28,29)(H2,30,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid?
(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid has a molecular weight of 495.55 g/mol, XLogP of 5.14, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid is sourced from PubChem (CID 54296346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).