[1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate

C16H32NO9P — CID 173178965

IUPAC[1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate
SMILESCCCOC(=O)OC(OP(N)(=O)OC(OC(=O)OCCC)C(C)C)C(C)C
InChIInChI=1S/C16H32NO9P/c1-7-9-21-15(18)23-13(11(3)4)25-27(17,20)26-14(12(5)6)24-16(19)22-10-8-2/h11-14H,7-10H2,1-6H3,(H2,17,20)
InChIKeyQVTKPUGUCRXQFF-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.18
Rot. Bonds12

About [1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate

[1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate (PubChem CID 173178965) has the molecular formula C16H32NO9P and a molecular weight of 413.40 g/mol. Its IUPAC name is [1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate.

Molecular Properties

Compound Name[1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate
PubChem CID173178965
Molecular FormulaC16H32NO9P
Molecular Weight413.40 g/mol
Exact Mass413.18
IUPAC Name[1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate
SMILESCCCOC(=O)OC(OP(N)(=O)OC(OC(=O)OCCC)C(C)C)C(C)C
InChIInChI=1S/C16H32NO9P/c1-7-9-21-15(18)23-13(11(3)4)25-27(17,20)26-14(12(5)6)24-16(19)22-10-8-2/h11-14H,7-10H2,1-6H3,(H2,17,20)
InChIKeyQVTKPUGUCRXQFF-UHFFFAOYSA-N
XLogP4.18
TPSA132.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
CID 154433157
acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium
CID 91339530
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
1-methoxypropane;methyl propyl carbonate
CID 159112216
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
2-methylnonan-3-yl propyl carbonate
CID 129131693
2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 91378113
2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
CID 91041436
1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
CID 54225091
dodecyl 3-methylbutan-2-yl carbonate
CID 58052212
propyl 2-chloro-3-methylbutanoate
CID 139690083
(1-iodo-2-methylpropyl) tridecyl carbonate
CID 172567594

Frequently Asked Questions

What is the IUPAC name of [1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate?
The IUPAC name of [1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate (CID 173178965) is [1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate.
What is the SMILES notation for [1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate?
The canonical SMILES for [1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate is CCCOC(=O)OC(OP(N)(=O)OC(OC(=O)OCCC)C(C)C)C(C)C.
What is the InChIKey of [1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate?
The InChIKey is QVTKPUGUCRXQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32NO9P/c1-7-9-21-15(18)23-13(11(3)4)25-27(17,20)26-14(12(5)6)24-16(19)22-10-8-2/h11-14H,7-10H2,1-6H3,(H2,17,20).
What are the key properties of [1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate?
[1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate has a molecular weight of 413.40 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate is sourced from PubChem (CID 173178965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).