methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate

C6H12N2O3 — CID 86679247

IUPACmethyl (2R)-2,3-bis(methylamino)-3-oxopropanoate
SMILESCNC(=O)[C@@H](NC)C(=O)OC
InChIInChI=1S/C6H12N2O3/c1-7-4(5(9)8-2)6(10)11-3/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1
InChIKeyATPWTHOJTZFNEH-SCSAIBSYSA-N
MW160.17 g/mol
LogP-1.51
Rot. Bonds3

About methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate

methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate (PubChem CID 86679247) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2R)-2,3-bis(methylamino)-3-oxopropanoate
PubChem CID86679247
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Namemethyl (2R)-2,3-bis(methylamino)-3-oxopropanoate
SMILESCNC(=O)[C@@H](NC)C(=O)OC
InChIInChI=1S/C6H12N2O3/c1-7-4(5(9)8-2)6(10)11-3/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1
InChIKeyATPWTHOJTZFNEH-SCSAIBSYSA-N
XLogP-1.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(methylamino)propanedioate;ethane
CID 143043774
methyl 2-(methylamino)-3,4-dioxopentanoate
CID 123443611
methyl 2-methyl-3-[methyl-[1-(methylamino)-1-oxopropan-2-yl]amino]propanoate
CID 62013602
N,2-dimethylpropanamide;3-methylbutan-2-one;methyl 2-methylpropanoate
CID 91206663
methyl 2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]propanoate
CID 103722524
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
methyl 2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]propanoate
CID 61464916
methyl (2S,3R)-3-hydroxy-2-(methylamino)butanoate
CID 11615188
2,3-dihydroxy-N,N'-dimethylbutanediamide
CID 5168238
methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate
CID 176541652
ethane;methyl 3-amino-2-(methylamino)propanoate
CID 142001160
ethane;methyl 3,3-dimethyl-2-(methylamino)butanoate
CID 144704332

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate?
The IUPAC name of methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate (CID 86679247) is methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate is CNC(=O)[C@@H](NC)C(=O)OC.
What is the InChIKey of methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate?
The InChIKey is ATPWTHOJTZFNEH-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-7-4(5(9)8-2)6(10)11-3/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1.
What are the key properties of methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate?
methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate has a molecular weight of 160.17 g/mol, XLogP of -1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate is sourced from PubChem (CID 86679247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).