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

C15H27N2O7P — CID 137360510

IUPACmethyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(NCC2CCCO2)OCC1(C)C
InChIInChI=1S/C15H27N2O7P/c1-15(2)10-23-25(20,17-9-11-5-4-8-22-11)24-13(15)14(19)16-7-6-12(18)21-3/h11,13H,4-10H2,1-3H3,(H,16,19)(H,17,20)/t11?,13-,25?/m0/s1
InChIKeyCERSILMNTQIYCG-OSIROYDQSA-N
MW378.36 g/mol
LogP0.98
Rot. Bonds7

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

methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 137360510) has the molecular formula C15H27N2O7P and a molecular weight of 378.36 g/mol. Its IUPAC name is methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
PubChem CID137360510
Molecular FormulaC15H27N2O7P
Molecular Weight378.36 g/mol
Exact Mass378.16
IUPAC Namemethyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(NCC2CCCO2)OCC1(C)C
InChIInChI=1S/C15H27N2O7P/c1-15(2)10-23-25(20,17-9-11-5-4-8-22-11)24-13(15)14(19)16-7-6-12(18)21-3/h11,13H,4-10H2,1-3H3,(H,16,19)(H,17,20)/t11?,13-,25?/m0/s1
InChIKeyCERSILMNTQIYCG-OSIROYDQSA-N
XLogP0.98
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

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
Methyl 3-[(5,5-dimethyl-2-morpholin-4-yl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl)amino]propanoate
CID 129218257
methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 129218259
methyl 3-[[(2S,4R)-5,5-dimethyl-2-morpholin-4-yl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129218260
[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218292
[(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218294
pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 129218376
(5-oxopyrrolidin-2-yl)methyl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 129218435
methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129218798
tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129218984
methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226394

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 137360510) is methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(NCC2CCCO2)OCC1(C)C.
What is the InChIKey of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The InChIKey is CERSILMNTQIYCG-OSIROYDQSA-N. The full InChI is InChI=1S/C15H27N2O7P/c1-15(2)10-23-25(20,17-9-11-5-4-8-22-11)24-13(15)14(19)16-7-6-12(18)21-3/h11,13H,4-10H2,1-3H3,(H,16,19)(H,17,20)/t11?,13-,25?/m0/s1.
What are the key properties of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 378.36 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(oxolan-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 137360510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).