[1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate

C19H36NO10P — CID 137475744

IUPAC[1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate
SMILESCCC(=O)OCC(COP(=O)(OC)OCCNC(=O)OC(C)(C)C)OC(=O)CC(C)C
InChIInChI=1S/C19H36NO10P/c1-8-16(21)26-12-15(29-17(22)11-14(2)3)13-28-31(24,25-7)27-10-9-20-18(23)30-19(4,5)6/h14-15H,8-13H2,1-7H3,(H,20,23)
InChIKeyULMGHMOXXLYSJW-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.21
Rot. Bonds14

About [1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate

[1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate (PubChem CID 137475744) has the molecular formula C19H36NO10P and a molecular weight of 469.47 g/mol. Its IUPAC name is [1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate
PubChem CID137475744
Molecular FormulaC19H36NO10P
Molecular Weight469.47 g/mol
Exact Mass469.21
IUPAC Name[1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate
SMILESCCC(=O)OCC(COP(=O)(OC)OCCNC(=O)OC(C)(C)C)OC(=O)CC(C)C
InChIInChI=1S/C19H36NO10P/c1-8-16(21)26-12-15(29-17(22)11-14(2)3)13-28-31(24,25-7)27-10-9-20-18(23)30-19(4,5)6/h14-15H,8-13H2,1-7H3,(H,20,23)
InChIKeyULMGHMOXXLYSJW-UHFFFAOYSA-N
XLogP3.21
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 177306746
[1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 89171811
[(2R)-1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-tetradecanoyloxypropoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate;[(2R)-1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 161232625
[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 174174085
[(2R)-3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 89261482
[3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 74763896
[(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate
CID 25155240
[3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 74763885
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
1-[ethoxy(methoxy)phosphoryl]oxypentan-2-yl propanoate
CID 22954426
[(2S)-2-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[methoxy-[2-(2-methylbutanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-octadec-9-enoate
CID 158038652
[(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 158590041

Frequently Asked Questions

What is the IUPAC name of [1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate?
The IUPAC name of [1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate (CID 137475744) is [1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate?
The canonical SMILES for [1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate is CCC(=O)OCC(COP(=O)(OC)OCCNC(=O)OC(C)(C)C)OC(=O)CC(C)C.
What is the InChIKey of [1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate?
The InChIKey is ULMGHMOXXLYSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36NO10P/c1-8-16(21)26-12-15(29-17(22)11-14(2)3)13-28-31(24,25-7)27-10-9-20-18(23)30-19(4,5)6/h14-15H,8-13H2,1-7H3,(H,20,23).
What are the key properties of [1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate?
[1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate has a molecular weight of 469.47 g/mol, XLogP of 3.21, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[methoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phosphoryl]oxy-3-propanoyloxypropan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 137475744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).