methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate

C22H42NO7P — CID 91139897

IUPACmethyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)OC
InChIInChI=1S/C22H42NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23-20(22(25)29-2)19-30-31(26,27)28/h10-11,20H,3-9,12-19H2,1-2H3,(H,23,24)(H2,26,27,28)/t20-/m0/s1
InChIKeyRKTVUDUUHMRIJC-FQEVSTJZSA-N
MW463.55 g/mol
LogP4.79
Rot. Bonds20

About methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate

methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate (PubChem CID 91139897) has the molecular formula C22H42NO7P and a molecular weight of 463.55 g/mol. Its IUPAC name is methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
PubChem CID91139897
Molecular FormulaC22H42NO7P
Molecular Weight463.55 g/mol
Exact Mass463.27
IUPAC Namemethyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)OC
InChIInChI=1S/C22H42NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23-20(22(25)29-2)19-30-31(26,27)28/h10-11,20H,3-9,12-19H2,1-2H3,(H,23,24)(H2,26,27,28)/t20-/m0/s1
InChIKeyRKTVUDUUHMRIJC-FQEVSTJZSA-N
XLogP4.79
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.79
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

[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate
CID 157485979
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 126512520
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]octadecyl] dihydrogen phosphate
CID 134783979
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]nonadecyl] dihydrogen phosphate
CID 134728810
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
CID 11407751
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
CID 58787935
[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
CID 142402364

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate?
The IUPAC name of methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate (CID 91139897) is methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate.
What is the SMILES notation for methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate?
The canonical SMILES for methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate is CCCCCCCCC=CCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate?
The InChIKey is RKTVUDUUHMRIJC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H42NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23-20(22(25)29-2)19-30-31(26,27)28/h10-11,20H,3-9,12-19H2,1-2H3,(H,23,24)(H2,26,27,28)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate?
methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate has a molecular weight of 463.55 g/mol, XLogP of 4.79, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate is sourced from PubChem (CID 91139897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).