methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C14H25N2O8P — CID 137360340

IUPACmethyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCCNC(C)=O)OCC1(C)C
InChIInChI=1S/C14H25N2O8P/c1-10(17)15-7-8-22-25(20)23-9-14(2,3)12(24-25)13(19)16-6-5-11(18)21-4/h12H,5-9H2,1-4H3,(H,15,17)(H,16,19)/t12-,25?/m0/s1
InChIKeySQUDGXZYRBNRQM-UNHBDAOFSA-N
MW380.33 g/mol
LogP0.37
Rot. Bonds8

About methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 137360340) has the molecular formula C14H25N2O8P and a molecular weight of 380.33 g/mol. Its IUPAC name is methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
PubChem CID137360340
Molecular FormulaC14H25N2O8P
Molecular Weight380.33 g/mol
Exact Mass380.13
IUPAC Namemethyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCCNC(C)=O)OCC1(C)C
InChIInChI=1S/C14H25N2O8P/c1-10(17)15-7-8-22-25(20)23-9-14(2,3)12(24-25)13(19)16-6-5-11(18)21-4/h12H,5-9H2,1-4H3,(H,15,17)(H,16,19)/t12-,25?/m0/s1
InChIKeySQUDGXZYRBNRQM-UNHBDAOFSA-N
XLogP0.37
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360572
methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-phenylmethoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226839
[(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
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate
CID 151362118
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
[(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
[(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218247
2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 137360517
(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
methyl 3-[[(2S,4R)-2-(1-cyanocyclohexa-2,4-dien-1-yl)oxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360577
[(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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 137360340) is methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCCNC(C)=O)OCC1(C)C.
What is the InChIKey of methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The InChIKey is SQUDGXZYRBNRQM-UNHBDAOFSA-N. The full InChI is InChI=1S/C14H25N2O8P/c1-10(17)15-7-8-22-25(20)23-9-14(2,3)12(24-25)13(19)16-6-5-11(18)21-4/h12H,5-9H2,1-4H3,(H,15,17)(H,16,19)/t12-,25?/m0/s1.
What are the key properties of methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 380.33 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 137360340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).