[(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium

C22H43NO10P+ — CID 78225766

IUPAC[(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium
SMILESCCCCCCCC(=O)OC[C@H](CO[P+](O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC
InChIInChI=1S/C22H42NO10P/c1-3-5-7-9-11-13-20(24)30-15-18(33-21(25)14-12-10-8-6-4-2)16-31-34(28,29)32-17-19(23)22(26)27/h18-19,28-29H,3-17,23H2,1-2H3/p+1/t18-,19+/m1/s1
InChIKeyHQKLGFWGHZSVCF-MOPGFXCFSA-O
MW512.56 g/mol
LogP3.27
Rot. Bonds22

About [(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium

[(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium (PubChem CID 78225766) has the molecular formula C22H43NO10P+ and a molecular weight of 512.56 g/mol. Its IUPAC name is [(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium.

Molecular Properties

Compound Name[(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium
PubChem CID78225766
Molecular FormulaC22H43NO10P+
Molecular Weight512.56 g/mol
Exact Mass512.26
IUPAC Name[(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium
SMILESCCCCCCCC(=O)OC[C@H](CO[P+](O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC
InChIInChI=1S/C22H42NO10P/c1-3-5-7-9-11-13-20(24)30-15-18(33-21(25)14-12-10-8-6-4-2)16-31-34(28,29)32-17-19(23)22(26)27/h18-19,28-29H,3-17,23H2,1-2H3/p+1/t18-,19+/m1/s1
InChIKeyHQKLGFWGHZSVCF-MOPGFXCFSA-O
XLogP3.27
TPSA174.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxypropanoic acid
CID 174478439
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium?
The IUPAC name of [(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium (CID 78225766) is [(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium.
What is the SMILES notation for [(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium?
The canonical SMILES for [(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium is CCCCCCCC(=O)OC[C@H](CO[P+](O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC.
What is the InChIKey of [(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium?
The InChIKey is HQKLGFWGHZSVCF-MOPGFXCFSA-O. The full InChI is InChI=1S/C22H42NO10P/c1-3-5-7-9-11-13-20(24)30-15-18(33-21(25)14-12-10-8-6-4-2)16-31-34(28,29)32-17-19(23)22(26)27/h18-19,28-29H,3-17,23H2,1-2H3/p+1/t18-,19+/m1/s1.
What are the key properties of [(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium?
[(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium has a molecular weight of 512.56 g/mol, XLogP of 3.27, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium is sourced from PubChem (CID 78225766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).