2-[(dimethylamino)methyl]butanedioic acid

C7H13NO4 — CID 45071635

IUPAC2-[(dimethylamino)methyl]butanedioic acid
SMILESCN(C)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-8(2)4-5(7(11)12)3-6(9)10/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyXOOPQCSJOQSYSY-UHFFFAOYSA-N
MW175.18 g/mol
LogP-0.28
Rot. Bonds5

About 2-[(dimethylamino)methyl]butanedioic acid

2-[(dimethylamino)methyl]butanedioic acid (PubChem CID 45071635) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]butanedioic acid
PubChem CID45071635
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name2-[(dimethylamino)methyl]butanedioic acid
SMILESCN(C)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-8(2)4-5(7(11)12)3-6(9)10/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyXOOPQCSJOQSYSY-UHFFFAOYSA-N
XLogP-0.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]butanedioic acid?
The IUPAC name of 2-[(dimethylamino)methyl]butanedioic acid (CID 45071635) is 2-[(dimethylamino)methyl]butanedioic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]butanedioic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]butanedioic acid is CN(C)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(dimethylamino)methyl]butanedioic acid?
The InChIKey is XOOPQCSJOQSYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-8(2)4-5(7(11)12)3-6(9)10/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-[(dimethylamino)methyl]butanedioic acid?
2-[(dimethylamino)methyl]butanedioic acid has a molecular weight of 175.18 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]butanedioic acid is sourced from PubChem (CID 45071635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).