[(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate

C16H29N2O6P — CID 130364844

IUPAC[(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C16H29N2O6P/c1-12(19)17-15(11-24-25(21,22)23)16(20)18-9-7-14(8-10-18)13-5-3-2-4-6-13/h13-15H,2-11H2,1H3,(H,17,19)(H2,21,22,23)/t15-/m0/s1
InChIKeyPWZNRZYQKQIYMR-HNNXBMFYSA-N
MW376.39 g/mol
LogP1.42
Rot. Bonds6

About [(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate

[(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate (PubChem CID 130364844) has the molecular formula C16H29N2O6P and a molecular weight of 376.39 g/mol. Its IUPAC name is [(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate
PubChem CID130364844
Molecular FormulaC16H29N2O6P
Molecular Weight376.39 g/mol
Exact Mass376.18
IUPAC Name[(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C16H29N2O6P/c1-12(19)17-15(11-24-25(21,22)23)16(20)18-9-7-14(8-10-18)13-5-3-2-4-6-13/h13-15H,2-11H2,1H3,(H,17,19)(H2,21,22,23)/t15-/m0/s1
InChIKeyPWZNRZYQKQIYMR-HNNXBMFYSA-N
XLogP1.42
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid
CID 130364790
[3-Acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid
CID 130364791
[2-Acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate
CID 130364848
2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101488434
2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101488435
[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177463661
[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177622974

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate (CID 130364844) is [(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate is CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC(C2CCCCC2)CC1.
What is the InChIKey of [(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate?
The InChIKey is PWZNRZYQKQIYMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H29N2O6P/c1-12(19)17-15(11-24-25(21,22)23)16(20)18-9-7-14(8-10-18)13-5-3-2-4-6-13/h13-15H,2-11H2,1H3,(H,17,19)(H2,21,22,23)/t15-/m0/s1.
What are the key properties of [(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate?
[(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate has a molecular weight of 376.39 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 130364844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).