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

C9H13NO8 — CID 18401334

IUPAC2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid
SMILESCN(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C9H13NO8/c1-10(4(8(15)16)2-6(11)12)5(9(17)18)3-7(13)14/h4-5H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyHOONCMKPYSEBRX-UHFFFAOYSA-N
MW263.20 g/mol
LogP-1.23
Rot. Bonds8

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

2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid (PubChem CID 18401334) has the molecular formula C9H13NO8 and a molecular weight of 263.20 g/mol. Its IUPAC name is 2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid
PubChem CID18401334
Molecular FormulaC9H13NO8
Molecular Weight263.20 g/mol
Exact Mass263.06
IUPAC Name2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid
SMILESCN(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C9H13NO8/c1-10(4(8(15)16)2-6(11)12)5(9(17)18)3-7(13)14/h4-5H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyHOONCMKPYSEBRX-UHFFFAOYSA-N
XLogP-1.23
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl aspartic acid
CID 12774059
Aspartic acid, N,N-dimethyl-
CID 331530
2-(Pyrrolidin-1-yl)butanedioic acid
CID 201380
Iminodisuccinic acid
CID 131409
1-Pyrrolidinesuccinic acid, beta-methyl ester, DL-
CID 201381
(2S)-4-(tert-butoxy)-2-(dimethylamino)-4-oxobutanoic acid
CID 59154478
1-Aspartate-n,n-diacetate
CID 9878179
Bis(carboxymethyl)aminosuccinic acid
CID 9816359
Tetrasodium dicarboxymethyl aspartate
CID 71587123
(2S)-2-(dimethylamino)-4-methoxy-4-oxobutanoicacidhydrochloride
CID 155943720
(2R)-4-(tert-butoxy)-2-(dimethylamino)-4-oxobutanoic acid
CID 165880804
2-(Piperidin-1-yl)succinic acid
CID 12615274

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid?
The IUPAC name of 2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid (CID 18401334) is 2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid.
What is the SMILES notation for 2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid?
The canonical SMILES for 2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid is CN(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid?
The InChIKey is HOONCMKPYSEBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO8/c1-10(4(8(15)16)2-6(11)12)5(9(17)18)3-7(13)14/h4-5H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid?
2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid has a molecular weight of 263.20 g/mol, XLogP of -1.23, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dicarboxyethyl(methyl)amino]butanedioic acid is sourced from PubChem (CID 18401334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).