[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate

C14H24NO9P — CID 139351234

IUPAC[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C(C)C)OCC1C
InChIInChI=1S/C14H24NO9P/c1-9(2)14(18)21-8-23-25(19)22-7-10(3)12(24-25)13(17)15-6-5-11(16)20-4/h9-10,12H,5-8H2,1-4H3,(H,15,17)/t10?,12-,25?/m1/s1
InChIKeyCAOKRULLZJQTDM-ZXBZCBGQSA-N
MW381.32 g/mol
LogP1.00
Rot. Bonds8

About [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate (PubChem CID 139351234) has the molecular formula C14H24NO9P and a molecular weight of 381.32 g/mol. Its IUPAC name is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate
PubChem CID139351234
Molecular FormulaC14H24NO9P
Molecular Weight381.32 g/mol
Exact Mass381.12
IUPAC Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C(C)C)OCC1C
InChIInChI=1S/C14H24NO9P/c1-9(2)14(18)21-8-23-25(19)22-7-10(3)12(24-25)13(17)15-6-5-11(16)20-4/h9-10,12H,5-8H2,1-4H3,(H,15,17)/t10?,12-,25?/m1/s1
InChIKeyCAOKRULLZJQTDM-ZXBZCBGQSA-N
XLogP1.00
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 51.00
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

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
CID 129226915
methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 139351186
methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360572
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate
CID 137360057
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1,3-oxazolidine-5-carboxylate
CID 129227264
(2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid
CID 149104745
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate
CID 137360361
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate
CID 129226371
methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360340
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate
CID 137360691
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
CID 129227050
3-ethoxypropyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 139351190

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate?
The IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate (CID 139351234) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C(C)C)OCC1C.
What is the InChIKey of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate?
The InChIKey is CAOKRULLZJQTDM-ZXBZCBGQSA-N. The full InChI is InChI=1S/C14H24NO9P/c1-9(2)14(18)21-8-23-25(19)22-7-10(3)12(24-25)13(17)15-6-5-11(16)20-4/h9-10,12H,5-8H2,1-4H3,(H,15,17)/t10?,12-,25?/m1/s1.
What are the key properties of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate?
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate has a molecular weight of 381.32 g/mol, XLogP of 1.00, 8 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-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 139351234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).