2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid

C12H20N2O8 — CID 15404085

IUPAC2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid
SMILESCN(CCN(C)C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O8/c1-13(7(11(19)20)5-9(15)16)3-4-14(2)8(12(21)22)6-10(17)18/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyOPUFXOBPVWXMLX-UHFFFAOYSA-N
MW320.30 g/mol
LogP-1.29
Rot. Bonds11

About 2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid

2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid (PubChem CID 15404085) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid
PubChem CID15404085
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid
SMILESCN(CCN(C)C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O8/c1-13(7(11(19)20)5-9(15)16)3-4-14(2)8(12(21)22)6-10(17)18/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyOPUFXOBPVWXMLX-UHFFFAOYSA-N
XLogP-1.29
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethylenediamine-N,N'-disuccinic acid
CID 497266
Aspergillomarasmine A
CID 197028
(S)-2-(((S)-2-(((S)-2-Amino-2-carboxyethyl)amino)-2-carboxyethyl)amino)succinic acid
CID 129078576
Dimethyl aspartic acid
CID 12774059
Toxin C
CID 10267199
(2S)-2-[[(2S)-2-[[(2R)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129095380
Aspartic acid, N,N-dimethyl-
CID 331530
L-Aspartic acid, N,N'-1,2-ethanediylbis-, magnesium salt (1:2)
CID 91977554
L-Aspartic acid, N,N'-1,2-ethanediylbis-, magnesium salt (1:?)
CID 91978211
L-Aspartic acid, N,N'-1,2-ethanediylbis-, potassium salt (1:?)
CID 91979168
L-Aspartic acid, N,N'-1,2-ethanediylbis-, sodium salt (1:?)
CID 91979451
(2R)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129078578

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid?
The IUPAC name of 2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid (CID 15404085) is 2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid?
The canonical SMILES for 2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid is CN(CCN(C)C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid?
The InChIKey is OPUFXOBPVWXMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8/c1-13(7(11(19)20)5-9(15)16)3-4-14(2)8(12(21)22)6-10(17)18/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid?
2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid has a molecular weight of 320.30 g/mol, XLogP of -1.29, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,2-dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid is sourced from PubChem (CID 15404085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).