[2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate

C17H29N2O4PS — CID 18339844

IUPAC[2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCC(=S)NC(c1cccnc1)C(C)(C)OP(=O)(O)O
InChIInChI=1S/C17H29N2O4PS/c1-4-5-6-7-8-11-15(25)19-16(14-10-9-12-18-13-14)17(2,3)23-24(20,21)22/h9-10,12-13,16H,4-8,11H2,1-3H3,(H,19,25)(H2,20,21,22)
InChIKeyZRHWWBIGLGVUQT-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.29
Rot. Bonds11

About [2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate

[2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate (PubChem CID 18339844) has the molecular formula C17H29N2O4PS and a molecular weight of 388.47 g/mol. Its IUPAC name is [2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
PubChem CID18339844
Molecular FormulaC17H29N2O4PS
Molecular Weight388.47 g/mol
Exact Mass388.16
IUPAC Name[2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCC(=S)NC(c1cccnc1)C(C)(C)OP(=O)(O)O
InChIInChI=1S/C17H29N2O4PS/c1-4-5-6-7-8-11-15(25)19-16(14-10-9-12-18-13-14)17(2,3)23-24(20,21)22/h9-10,12-13,16H,4-8,11H2,1-3H3,(H,19,25)(H2,20,21,22)
InChIKeyZRHWWBIGLGVUQT-UHFFFAOYSA-N
XLogP4.29
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate
CID 91028509
N-ethyl-2-methoxy-2-methyl-1-pyridin-3-ylpropan-1-amine
CID 79198385
N-[(1R)-1-pyridin-3-ylethyl]heptan-1-amine
CID 81407138
N-[(1S)-1-pyridin-3-ylethyl]nonan-1-amine
CID 81404154
2-ethoxy-N-ethyl-2-methyl-1-pyridin-3-ylpropan-1-amine
CID 116726790
ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
CID 91133736
1-pyridin-3-yldecan-2-one
CID 62621024
2-methyl-2-phenyl-N-propyl-1-pyridin-3-ylpropan-1-amine
CID 63084520
3-oxo-2-pyridin-3-ylundecanenitrile
CID 80523651
3-(decylamino)-3-oxo-2-pyridin-3-ylpropanoic acid
CID 91025277
(pyridin-3-ylamino) decanoate
CID 150161934
3-tridecan-7-ylpyridine
CID 129119745

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate?
The IUPAC name of [2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate (CID 18339844) is [2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate is CCCCCCCC(=S)NC(c1cccnc1)C(C)(C)OP(=O)(O)O.
What is the InChIKey of [2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate?
The InChIKey is ZRHWWBIGLGVUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N2O4PS/c1-4-5-6-7-8-11-15(25)19-16(14-10-9-12-18-13-14)17(2,3)23-24(20,21)22/h9-10,12-13,16H,4-8,11H2,1-3H3,(H,19,25)(H2,20,21,22).
What are the key properties of [2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate?
[2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate has a molecular weight of 388.47 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 18339844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).