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

C15H28N3O6P — CID 129226394

IUPACmethyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@](=O)(NCC2CCCN2)OCC1(C)C
InChIInChI=1S/C15H28N3O6P/c1-15(2)10-23-25(21,18-9-11-5-4-7-16-11)24-13(15)14(20)17-8-6-12(19)22-3/h11,13,16H,4-10H2,1-3H3,(H,17,20)(H,18,21)/t11?,13-,25-/m0/s1
InChIKeyGMSMOSJDQUZNND-FGMKXDQUSA-N
MW377.38 g/mol
LogP0.56
Rot. Bonds7

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

methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 129226394) has the molecular formula C15H28N3O6P and a molecular weight of 377.38 g/mol. Its IUPAC name is methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
PubChem CID129226394
Molecular FormulaC15H28N3O6P
Molecular Weight377.38 g/mol
Exact Mass377.17
IUPAC Namemethyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@](=O)(NCC2CCCN2)OCC1(C)C
InChIInChI=1S/C15H28N3O6P/c1-15(2)10-23-25(21,18-9-11-5-4-7-16-11)24-13(15)14(20)17-8-6-12(19)22-3/h11,13,16H,4-10H2,1-3H3,(H,17,20)(H,18,21)/t11?,13-,25-/m0/s1
InChIKeyGMSMOSJDQUZNND-FGMKXDQUSA-N
XLogP0.56
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(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
pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 129218376
methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129218798
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 129226457
methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226480
methyl (2S)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226641
methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226677
[[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate
CID 129226720
methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226818
methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate
CID 129226827
methyl 3-[[(4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226912
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129227052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 129226394) is methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P@](=O)(NCC2CCCN2)OCC1(C)C.
What is the InChIKey of methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The InChIKey is GMSMOSJDQUZNND-FGMKXDQUSA-N. The full InChI is InChI=1S/C15H28N3O6P/c1-15(2)10-23-25(21,18-9-11-5-4-7-16-11)24-13(15)14(20)17-8-6-12(19)22-3/h11,13,16H,4-10H2,1-3H3,(H,17,20)(H,18,21)/t11?,13-,25-/m0/s1.
What are the key properties of methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 377.38 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-(pyrrolidin-2-ylmethylamino)-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 129226394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).