[2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate

C13H28NO7P — CID 87368780

IUPAC[2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate
SMILESCCCCC(N)C(=O)OP(=O)(OCC(O)CO)OC(C)(C)C
InChIInChI=1S/C13H28NO7P/c1-5-6-7-11(14)12(17)20-22(18,21-13(2,3)4)19-9-10(16)8-15/h10-11,15-16H,5-9,14H2,1-4H3
InChIKeyFJXUOXSLVOEYHY-UHFFFAOYSA-N
MW341.34 g/mol
LogP1.34
Rot. Bonds10

About [2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate

[2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate (PubChem CID 87368780) has the molecular formula C13H28NO7P and a molecular weight of 341.34 g/mol. Its IUPAC name is [2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate.

Molecular Properties

Compound Name[2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate
PubChem CID87368780
Molecular FormulaC13H28NO7P
Molecular Weight341.34 g/mol
Exact Mass341.16
IUPAC Name[2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate
SMILESCCCCC(N)C(=O)OP(=O)(OCC(O)CO)OC(C)(C)C
InChIInChI=1S/C13H28NO7P/c1-5-6-7-11(14)12(17)20-22(18,21-13(2,3)4)19-9-10(16)8-15/h10-11,15-16H,5-9,14H2,1-4H3
InChIKeyFJXUOXSLVOEYHY-UHFFFAOYSA-N
XLogP1.34
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate
CID 175855970
[2,3-dihydroxypropoxy(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 87133675
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
[(2R)-2,3-dihydroxypropyl] diethyl phosphate
CID 101018748
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
ethyl 2-(2,3-dihydroxypropyl)hexanoate
CID 67260046
2,3-dihydroxypropyl dihydrogen phosphate;pentadecane-1,2-diol
CID 88646758
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
[13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate
CID 175233950
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate?
The IUPAC name of [2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate (CID 87368780) is [2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate.
What is the SMILES notation for [2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate?
The canonical SMILES for [2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate is CCCCC(N)C(=O)OP(=O)(OCC(O)CO)OC(C)(C)C.
What is the InChIKey of [2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate?
The InChIKey is FJXUOXSLVOEYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO7P/c1-5-6-7-11(14)12(17)20-22(18,21-13(2,3)4)19-9-10(16)8-15/h10-11,15-16H,5-9,14H2,1-4H3.
What are the key properties of [2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate?
[2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate has a molecular weight of 341.34 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxypropoxy-[(2-methylpropan-2-yl)oxy]phosphoryl] 2-aminohexanoate is sourced from PubChem (CID 87368780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).