[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C13H26NO6P — CID 145072882

IUPAC[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)OC(=O)[C@H](C)NP(C)(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C13H26NO6P/c1-9(2)20-11(15)10(3)14-21(7,17)19-8-18-12(16)13(4,5)6/h9-10H,8H2,1-7H3,(H,14,17)/t10-,21?/m0/s1
InChIKeyQXJKSKBSMKVPLS-LPOBJOOYSA-N
MW323.33 g/mol
LogP2.30
Rot. Bonds7

About [methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 145072882) has the molecular formula C13H26NO6P and a molecular weight of 323.33 g/mol. Its IUPAC name is [methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID145072882
Molecular FormulaC13H26NO6P
Molecular Weight323.33 g/mol
Exact Mass323.15
IUPAC Name[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)OC(=O)[C@H](C)NP(C)(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C13H26NO6P/c1-9(2)20-11(15)10(3)14-21(7,17)19-8-18-12(16)13(4,5)6/h9-10H,8H2,1-7H3,(H,14,17)/t10-,21?/m0/s1
InChIKeyQXJKSKBSMKVPLS-LPOBJOOYSA-N
XLogP2.30
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

dimethylphosphoryloxymethyl 2,2-dimethylpropanoate
CID 59034886
propan-2-yl (2R)-2-(dimethylphosphinothioylamino)propanoate
CID 167499810
propan-2-yl (2S)-2-[[chloro-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 87153753
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl 2-[[chloro(methoxy)phosphoryl]amino]propanoate
CID 174884587
[2,2-dimethylpropanoyloxymethoxy(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 139390399
[3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 130417351
propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate
CID 123446714
[but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 156661192
bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate
CID 72551281
[(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 176768542
propan-2-yl (2S)-2-[[1-aminoethoxy(methoxymethyl)phosphoryl]amino]propanoate
CID 170045491

Frequently Asked Questions

What is the IUPAC name of [methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 145072882) is [methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)OC(=O)[C@H](C)NP(C)(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of [methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is QXJKSKBSMKVPLS-LPOBJOOYSA-N. The full InChI is InChI=1S/C13H26NO6P/c1-9(2)20-11(15)10(3)14-21(7,17)19-8-18-12(16)13(4,5)6/h9-10H,8H2,1-7H3,(H,14,17)/t10-,21?/m0/s1.
What are the key properties of [methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 323.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 145072882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).