3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid

C14H21N2O11P — CID 129226649

IUPAC3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
SMILESCC1(C)COP(=O)(OCOC(=O)[C@@H]2COC(=O)N2)O[C@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C14H21N2O11P/c1-14(2)6-25-28(22,27-10(14)11(19)15-4-3-9(17)18)26-7-24-12(20)8-5-23-13(21)16-8/h8,10H,3-7H2,1-2H3,(H,15,19)(H,16,21)(H,17,18)/t8-,10-,28?/m0/s1
InChIKeyOZQBNKZBMPSEDG-NOPXOBFNSA-N
MW424.30 g/mol
LogP-0.25
Rot. Bonds8

About 3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid

3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid (PubChem CID 129226649) has the molecular formula C14H21N2O11P and a molecular weight of 424.30 g/mol. Its IUPAC name is 3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
PubChem CID129226649
Molecular FormulaC14H21N2O11P
Molecular Weight424.30 g/mol
Exact Mass424.09
IUPAC Name3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
SMILESCC1(C)COP(=O)(OCOC(=O)[C@@H]2COC(=O)N2)O[C@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C14H21N2O11P/c1-14(2)6-25-28(22,27-10(14)11(19)15-4-3-9(17)18)26-7-24-12(20)8-5-23-13(21)16-8/h8,10H,3-7H2,1-2H3,(H,15,19)(H,16,21)(H,17,18)/t8-,10-,28?/m0/s1
InChIKeyOZQBNKZBMPSEDG-NOPXOBFNSA-N
XLogP-0.25
TPSA175.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129218840
(2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 129218207
3-[[(4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129218839
3-[[2-(Acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid
CID 129219041
3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 129226651
3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129226653
3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129226728
2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
CID 129226743
3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl] (4R)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 129226917
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,3-oxazolidine-5-carboxylate
CID 129227086
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 129227115
3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 129227116

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid (CID 129226649) is 3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid is CC1(C)COP(=O)(OCOC(=O)[C@@H]2COC(=O)N2)O[C@H]1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The InChIKey is OZQBNKZBMPSEDG-NOPXOBFNSA-N. The full InChI is InChI=1S/C14H21N2O11P/c1-14(2)6-25-28(22,27-10(14)11(19)15-4-3-9(17)18)26-7-24-12(20)8-5-23-13(21)16-8/h8,10H,3-7H2,1-2H3,(H,15,19)(H,16,21)(H,17,18)/t8-,10-,28?/m0/s1.
What are the key properties of 3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid has a molecular weight of 424.30 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 129226649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).