2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid

C11H21NO8 — CID 137371876

IUPAC2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid
SMILESCCOC(CC(=O)O)(OCC)C(=O)O.CNCC(=O)O
InChIInChI=1S/C8H14O6.C3H7NO2/c1-3-13-8(7(11)12,14-4-2)5-6(9)10;1-4-2-3(5)6/h3-5H2,1-2H3,(H,9,10)(H,11,12);4H,2H2,1H3,(H,5,6)
InChIKeyPEKUWXCJZJWDLG-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.39
Rot. Bonds9

About 2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid

2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid (PubChem CID 137371876) has the molecular formula C11H21NO8 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid.

Molecular Properties

Compound Name2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid
PubChem CID137371876
Molecular FormulaC11H21NO8
Molecular Weight295.29 g/mol
Exact Mass295.13
IUPAC Name2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid
SMILESCCOC(CC(=O)O)(OCC)C(=O)O.CNCC(=O)O
InChIInChI=1S/C8H14O6.C3H7NO2/c1-3-13-8(7(11)12,14-4-2)5-6(9)10;1-4-2-3(5)6/h3-5H2,1-2H3,(H,9,10)(H,11,12);4H,2H2,1H3,(H,5,6)
InChIKeyPEKUWXCJZJWDLG-UHFFFAOYSA-N
XLogP-0.39
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tripotassium;hydride;2-(methylamino)acetic acid
CID 174232708
2,3-diethoxybutanedioic acid;2-(methylamino)acetic acid
CID 175782236
acetic acid;2-(methylamino)acetic acid;hydrochloride
CID 175814276
4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid
CID 122603255
2-(methylamino)acetic acid;2-methyl-2-(methyldisulfanyl)propane
CID 145362143
tert-butyl 2-(methylamino)acetate;2-(methylamino)acetic acid
CID 165001010
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(methylamino)acetic acid
CID 23451902
ethane;2-(methylamino)acetic acid;methyl formate
CID 144537769
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid
CID 18458326
5,5-diethoxy-3-oxohexanoic acid
CID 175246383
azane;2-ethoxy-3-hydroxypentane-1,2,3-tricarboxylic acid
CID 174435504
sodium;dodecane;2-(methylamino)acetic acid
CID 174330341

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid?
The IUPAC name of 2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid (CID 137371876) is 2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid.
What is the SMILES notation for 2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid?
The canonical SMILES for 2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid is CCOC(CC(=O)O)(OCC)C(=O)O.CNCC(=O)O.
What is the InChIKey of 2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid?
The InChIKey is PEKUWXCJZJWDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6.C3H7NO2/c1-3-13-8(7(11)12,14-4-2)5-6(9)10;1-4-2-3(5)6/h3-5H2,1-2H3,(H,9,10)(H,11,12);4H,2H2,1H3,(H,5,6).
What are the key properties of 2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid?
2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid has a molecular weight of 295.29 g/mol, XLogP of -0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxybutanedioic acid;2-(methylamino)acetic acid is sourced from PubChem (CID 137371876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).