[2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate

C21H35N2O9PS — CID 59109694

IUPAC[2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILES[C-]#[N+]CCOP(=S)(OCC1OC(C)CC1OC(=O)CCC(=O)NC)OC1CC(C)OC1COC
InChIInChI=1S/C21H35N2O9PS/c1-14-10-16(31-21(25)7-6-20(24)23-4)19(30-14)13-28-33(34,27-9-8-22-3)32-17-11-15(2)29-18(17)12-26-5/h14-19H,6-13H2,1-2,4-5H3,(H,23,24)
InChIKeyVRYMMBNUIMCOEK-UHFFFAOYSA-N
MW522.56 g/mol
LogP1.99
Rot. Bonds14

About [2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate

[2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 59109694) has the molecular formula C21H35N2O9PS and a molecular weight of 522.56 g/mol. Its IUPAC name is [2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID59109694
Molecular FormulaC21H35N2O9PS
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC Name[2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILES[C-]#[N+]CCOP(=S)(OCC1OC(C)CC1OC(=O)CCC(=O)NC)OC1CC(C)OC1COC
InChIInChI=1S/C21H35N2O9PS/c1-14-10-16(31-21(25)7-6-20(24)23-4)19(30-14)13-28-33(34,27-9-8-22-3)32-17-11-15(2)29-18(17)12-26-5/h14-19H,6-13H2,1-2,4-5H3,(H,23,24)
InChIKeyVRYMMBNUIMCOEK-UHFFFAOYSA-N
XLogP1.99
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 21020100
CID 21020100
[(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 89043039
(2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate
CID 158467306
[2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-methylphosphinic acid
CID 21029752
3-[[(2R,3R,5S)-2-[[[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4,5-dimethyloxolan-3-yl]oxy-methoxyphosphinothioyl]oxypropanenitrile
CID 59065524
4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate
CID 159480245
(2R,3R,4R,5S)-2-(methoxymethyl)-4-[[(3S,5S)-3-methoxy-5-methyloxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-3-ol
CID 165043855
[2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate
CID 160679906
(2-ethyl-5-methyloxolan-3-yl)oxy-hydroxy-methoxy-sulfanylidene-λ5-phosphane
CID 135224246
CID 123377668
CID 123377668
6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine
CID 159219369
[(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate
CID 159873315

Frequently Asked Questions

What is the IUPAC name of [2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate (CID 59109694) is [2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate is [C-]#[N+]CCOP(=S)(OCC1OC(C)CC1OC(=O)CCC(=O)NC)OC1CC(C)OC1COC.
What is the InChIKey of [2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is VRYMMBNUIMCOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O9PS/c1-14-10-16(31-21(25)7-6-20(24)23-4)19(30-14)13-28-33(34,27-9-8-22-3)32-17-11-15(2)29-18(17)12-26-5/h14-19H,6-13H2,1-2,4-5H3,(H,23,24).
What are the key properties of [2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
[2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 522.56 g/mol, XLogP of 1.99, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 59109694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).