3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid

C21H40NO4P — CID 173463659

IUPAC3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(P)C(CO)C(=O)O
InChIInChI=1S/C21H40NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22(27)19(18-23)21(25)26/h9-10,19,23H,2-8,11-18,27H2,1H3,(H,25,26)
InChIKeyDVIIUORHRBMDGP-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.09
Rot. Bonds18

About 3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid

3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid (PubChem CID 173463659) has the molecular formula C21H40NO4P and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid
PubChem CID173463659
Molecular FormulaC21H40NO4P
Molecular Weight401.53 g/mol
Exact Mass401.27
IUPAC Name3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(P)C(CO)C(=O)O
InChIInChI=1S/C21H40NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22(27)19(18-23)21(25)26/h9-10,19,23H,2-8,11-18,27H2,1H3,(H,25,26)
InChIKeyDVIIUORHRBMDGP-UHFFFAOYSA-N
XLogP5.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-hydroxy-2-[[(Z)-octadec-9-enoyl]-phosphanylamino]propanoic acid
CID 175483841
2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid
CID 173114618
(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid
CID 154082750
copper;iron;(Z)-octadec-9-enoic acid
CID 174924347
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
cobalt;iron;(Z)-octadec-9-enoic acid
CID 87212022
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid (CID 173463659) is 3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid is CCCCCCCCC=CCCCCCCCC(=O)N(P)C(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid?
The InChIKey is DVIIUORHRBMDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22(27)19(18-23)21(25)26/h9-10,19,23H,2-8,11-18,27H2,1H3,(H,25,26).
What are the key properties of 3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid?
3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid has a molecular weight of 401.53 g/mol, XLogP of 5.09, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid is sourced from PubChem (CID 173463659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).