2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane

C15H42NO6P — CID 162254228

IUPAC2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane
SMILESC.C.C.C.C.CCC(COP(=O)(O)OCC(N)C(=O)O)C(C)C
InChIInChI=1S/C10H22NO6P.5CH4/c1-4-8(7(2)3)5-16-18(14,15)17-6-9(11)10(12)13;;;;;/h7-9H,4-6,11H2,1-3H3,(H,12,13)(H,14,15);5*1H4
InChIKeyZYJPDQXLFFEGRF-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.39
Rot. Bonds9

About 2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane

2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane (PubChem CID 162254228) has the molecular formula C15H42NO6P and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane.

Molecular Properties

Compound Name2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane
PubChem CID162254228
Molecular FormulaC15H42NO6P
Molecular Weight363.48 g/mol
Exact Mass363.27
IUPAC Name2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane
SMILESC.C.C.C.C.CCC(COP(=O)(O)OCC(N)C(=O)O)C(C)C
InChIInChI=1S/C10H22NO6P.5CH4/c1-4-8(7(2)3)5-16-18(14,15)17-6-9(11)10(12)13;;;;;/h7-9H,4-6,11H2,1-3H3,(H,12,13)(H,14,15);5*1H4
InChIKeyZYJPDQXLFFEGRF-UHFFFAOYSA-N
XLogP4.39
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138152997
(2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid
CID 102506300
CID 133108923
CID 133108923
2-amino-3-[2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxypropanoic acid
CID 138135253
2-amino-3-[methoxy(methyl)phosphoryl]oxypropanoic acid
CID 126576977
(2R)-2-amino-3-[[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134723444
(2S)-2-amino-3-[[(2S)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134781606
(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52926018
(2S)-2-amino-3-[hydroxy-[(2R)-3-nonadecanoyloxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 52925978
2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133036494
2-amino-3-[(3-decanoyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133036465
(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134755202

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane?
The IUPAC name of 2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane (CID 162254228) is 2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane.
What is the SMILES notation for 2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane?
The canonical SMILES for 2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane is C.C.C.C.C.CCC(COP(=O)(O)OCC(N)C(=O)O)C(C)C.
What is the InChIKey of 2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane?
The InChIKey is ZYJPDQXLFFEGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO6P.5CH4/c1-4-8(7(2)3)5-16-18(14,15)17-6-9(11)10(12)13;;;;;/h7-9H,4-6,11H2,1-3H3,(H,12,13)(H,14,15);5*1H4.
What are the key properties of 2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane?
2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane has a molecular weight of 363.48 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-ethyl-3-methylbutoxy)-hydroxyphosphoryl]oxypropanoic acid;methane is sourced from PubChem (CID 162254228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).