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

C17H23N2O7P — CID 137360577

IUPACmethyl 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
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OC2(C#N)C=CC=CC2)OCC1(C)C
InChIInChI=1S/C17H23N2O7P/c1-16(2)12-24-27(22,26-17(11-18)8-5-4-6-9-17)25-14(16)15(21)19-10-7-13(20)23-3/h4-6,8,14H,7,9-10,12H2,1-3H3,(H,19,21)/t14-,17?,27-/m0/s1
InChIKeyXZGSJEUUDHZSMP-UUQYHGOWSA-N
MW398.35 g/mol
LogP2.01
Rot. Bonds6

About 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

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 (PubChem CID 137360577) has the molecular formula C17H23N2O7P and a molecular weight of 398.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID137360577
Molecular FormulaC17H23N2O7P
Molecular Weight398.35 g/mol
Exact Mass398.12
IUPAC Namemethyl 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
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OC2(C#N)C=CC=CC2)OCC1(C)C
InChIInChI=1S/C17H23N2O7P/c1-16(2)12-24-27(22,26-17(11-18)8-5-4-6-9-17)25-14(16)15(21)19-10-7-13(20)23-3/h4-6,8,14H,7,9-10,12H2,1-3H3,(H,19,21)/t14-,17?,27-/m0/s1
InChIKeyXZGSJEUUDHZSMP-UUQYHGOWSA-N
XLogP2.01
TPSA123.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360340
methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-phenylmethoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226839
methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226736
[(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
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
methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360572
[(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
[(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-[[(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 3-ethyl-1-methylpyrazole-5-carboxylate
CID 137360691

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OC2(C#N)C=CC=CC2)OCC1(C)C.
What is the InChIKey of 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?
The InChIKey is XZGSJEUUDHZSMP-UUQYHGOWSA-N. The full InChI is InChI=1S/C17H23N2O7P/c1-16(2)12-24-27(22,26-17(11-18)8-5-4-6-9-17)25-14(16)15(21)19-10-7-13(20)23-3/h4-6,8,14H,7,9-10,12H2,1-3H3,(H,19,21)/t14-,17?,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 398.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137360577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).