[(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

C16H28NO9P — CID 162670865

IUPAC[(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCO[13C](=O)[13CH2][13CH2][15NH]C(=O)[C@@H]1OP(=O)(OCOC(=O)C(C)(C)C)OCC1(C)C
InChIInChI=1S/C16H28NO9P/c1-15(2,3)14(20)23-10-25-27(21)24-9-16(4,5)12(26-27)13(19)17-8-7-11(18)22-6/h12H,7-10H2,1-6H3,(H,17,19)/t12-,27?/m0/s1/i7+1,8+1,11+1,17+1
InChIKeyIPUJKKMMBWQDGQ-LGIKJCAPSA-N
MW413.34 g/mol
LogP1.78
Rot. Bonds7

About [(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

[(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 162670865) has the molecular formula C16H28NO9P and a molecular weight of 413.34 g/mol. Its IUPAC name is [(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID162670865
Molecular FormulaC16H28NO9P
Molecular Weight413.34 g/mol
Exact Mass413.16
IUPAC Name[(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCO[13C](=O)[13CH2][13CH2][15NH]C(=O)[C@@H]1OP(=O)(OCOC(=O)C(C)(C)C)OCC1(C)C
InChIInChI=1S/C16H28NO9P/c1-15(2,3)14(20)23-10-25-27(21)24-9-16(4,5)12(26-27)13(19)17-8-7-11(18)22-6/h12H,7-10H2,1-6H3,(H,17,19)/t12-,27?/m0/s1/i7+1,8+1,11+1,17+1
InChIKeyIPUJKKMMBWQDGQ-LGIKJCAPSA-N
XLogP1.78
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 51.78
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

Phosphopantothenic acid
CID 41635
3-((2-Hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino)propanoic acid
CID 131
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218169
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl butanoate
CID 129218195
[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218273
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218336
[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218356
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate
CID 129218419
[(2S,4R)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218446
3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129218840
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate
CID 129226785
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-ethylbutanoate
CID 129226820

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 162670865) is [(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is CO[13C](=O)[13CH2][13CH2][15NH]C(=O)[C@@H]1OP(=O)(OCOC(=O)C(C)(C)C)OCC1(C)C.
What is the InChIKey of [(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is IPUJKKMMBWQDGQ-LGIKJCAPSA-N. The full InChI is InChI=1S/C16H28NO9P/c1-15(2,3)14(20)23-10-25-27(21)24-9-16(4,5)12(26-27)13(19)17-8-7-11(18)22-6/h12H,7-10H2,1-6H3,(H,17,19)/t12-,27?/m0/s1/i7+1,8+1,11+1,17+1.
What are the key properties of [(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
[(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 413.34 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162670865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).