[[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate

C19H34N3O8P — CID 129226720

IUPAC[[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCNP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC2CCNC2)O1
InChIInChI=1S/C19H34N3O8P/c1-18(2,3)17(25)27-12-22-31(26)28-11-19(4,5)15(30-31)16(24)21-9-7-14(23)29-13-6-8-20-10-13/h13,15,20H,6-12H2,1-5H3,(H,21,24)(H,22,26)/t13?,15-,31?/m0/s1
InChIKeyCMVYKGIKQSCVJS-DSNNYFJASA-N
MW463.47 g/mol
LogP1.08
Rot. Bonds8

About [[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate

[[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate (PubChem CID 129226720) has the molecular formula C19H34N3O8P and a molecular weight of 463.47 g/mol. Its IUPAC name is [[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate
PubChem CID129226720
Molecular FormulaC19H34N3O8P
Molecular Weight463.47 g/mol
Exact Mass463.21
IUPAC Name[[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCNP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC2CCNC2)O1
InChIInChI=1S/C19H34N3O8P/c1-18(2,3)17(25)27-12-22-31(26)28-11-19(4,5)15(30-31)16(24)21-9-7-14(23)29-13-6-8-20-10-13/h13,15,20H,6-12H2,1-5H3,(H,21,24)(H,22,26)/t13?,15-,31?/m0/s1
InChIKeyCMVYKGIKQSCVJS-DSNNYFJASA-N
XLogP1.08
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 51.08
H-Bond Donors ≤ 53
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'}

Analyze [[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(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
[(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
methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate
CID 129227062
methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129227105
ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate
CID 134846703
Isopropyl 3-((4R)-2-chloro-5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinane-4-carboxamido)propanoate
CID 86727975
Propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl)amino]propanoate
CID 123458126
[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218176
[(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218177
Methyl 3-[(5,5-dimethyl-2-morpholin-4-yl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl)amino]propanoate
CID 129218257
methyl 3-[[(2S,4R)-5,5-dimethyl-2-morpholin-4-yl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129218260
[(4R)-4-[[3-(3-ethoxypropoxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218307

Frequently Asked Questions

What is the IUPAC name of [[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate?
The IUPAC name of [[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate (CID 129226720) is [[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCNP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC2CCNC2)O1.
What is the InChIKey of [[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate?
The InChIKey is CMVYKGIKQSCVJS-DSNNYFJASA-N. The full InChI is InChI=1S/C19H34N3O8P/c1-18(2,3)17(25)27-12-22-31(26)28-11-19(4,5)15(30-31)16(24)21-9-7-14(23)29-13-6-8-20-10-13/h13,15,20H,6-12H2,1-5H3,(H,21,24)(H,22,26)/t13?,15-,31?/m0/s1.
What are the key properties of [[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate?
[[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate has a molecular weight of 463.47 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129226720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).