(2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid

C21H42NO6P — CID 54126424

IUPAC(2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid
SMILESCCCCCCCCC=CCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O
InChIInChI=1S/C21H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21(23)24)19-28-29(25,26)27/h9-10,20,22H,2-8,11-19H2,1H3,(H,23,24)(H2,25,26,27)/t20-/m0/s1
InChIKeyNRGRQNRSRLXUBD-FQEVSTJZSA-N
MW435.54 g/mol
LogP5.18
Rot. Bonds21

About (2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid

(2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid (PubChem CID 54126424) has the molecular formula C21H42NO6P and a molecular weight of 435.54 g/mol. Its IUPAC name is (2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid
PubChem CID54126424
Molecular FormulaC21H42NO6P
Molecular Weight435.54 g/mol
Exact Mass435.27
IUPAC Name(2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid
SMILESCCCCCCCCC=CCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O
InChIInChI=1S/C21H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21(23)24)19-28-29(25,26)27/h9-10,20,22H,2-8,11-19H2,1H3,(H,23,24)(H2,25,26,27)/t20-/m0/s1
InChIKeyNRGRQNRSRLXUBD-FQEVSTJZSA-N
XLogP5.18
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid
CID 54270433
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787
methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
CID 91139897
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
CID 141489273
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967
[2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 15872431
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
(2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid
CID 20843300
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
[(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate
CID 101217990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid?
The IUPAC name of (2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid (CID 54126424) is (2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid.
What is the SMILES notation for (2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid?
The canonical SMILES for (2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid is CCCCCCCCC=CCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid?
The InChIKey is NRGRQNRSRLXUBD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21(23)24)19-28-29(25,26)27/h9-10,20,22H,2-8,11-19H2,1H3,(H,23,24)(H2,25,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid?
(2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid has a molecular weight of 435.54 g/mol, XLogP of 5.18, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid is sourced from PubChem (CID 54126424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).