2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid

C47H88NO5P — CID 173035533

IUPAC2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)P(NC(CO)C(=O)O)C(=O)CCCCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C47H88NO5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(50)54(48-44(43-49)47(52)53)46(51)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44,48-49H,3-16,21-43H2,1-2H3,(H,52,53)
InChIKeyOYNMCEAFSJXVNG-UHFFFAOYSA-N
MW778.20 g/mol
LogP14.67
Rot. Bonds44

About 2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid

2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid (PubChem CID 173035533) has the molecular formula C47H88NO5P and a molecular weight of 778.20 g/mol. Its IUPAC name is 2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid
PubChem CID173035533
Molecular FormulaC47H88NO5P
Molecular Weight778.20 g/mol
Exact Mass777.64
IUPAC Name2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)P(NC(CO)C(=O)O)C(=O)CCCCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C47H88NO5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(50)54(48-44(43-49)47(52)53)46(51)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44,48-49H,3-16,21-43H2,1-2H3,(H,52,53)
InChIKeyOYNMCEAFSJXVNG-UHFFFAOYSA-N
XLogP14.67
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.20
LogP ≤ 514.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 5283390
(Z)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]hexadec-7-enamide
CID 122518187
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]nonadec-10-enamide
CID 173063108
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid
CID 44592751
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
2-(dihexylphosphanylamino)-3-hydroxypropanoic acid
CID 175069182
methanediimine;(Z)-octadec-9-enoic acid
CID 174825633
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276
ethanol;(Z)-octadec-9-enoic acid
CID 86591822

Frequently Asked Questions

What is the IUPAC name of 2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid (CID 173035533) is 2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid is CCCCCCCCC=CCCCCCCCCCCCC(=O)P(NC(CO)C(=O)O)C(=O)CCCCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid?
The InChIKey is OYNMCEAFSJXVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88NO5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(50)54(48-44(43-49)47(52)53)46(51)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44,48-49H,3-16,21-43H2,1-2H3,(H,52,53).
What are the key properties of 2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid?
2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid has a molecular weight of 778.20 g/mol, XLogP of 14.67, 44 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(docos-13-enoyl)phosphanylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 173035533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).