2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid

C12H23NO4 — CID 115144686

IUPAC2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid
SMILESCC(C)C(C)(C)CNCC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-8(2)12(3,4)7-13-6-9(11(16)17)5-10(14)15/h8-9,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyPSNVQEUGFBFGSN-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.43
Rot. Bonds8

About 2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid

2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid (PubChem CID 115144686) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid
PubChem CID115144686
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid
SMILESCC(C)C(C)(C)CNCC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-8(2)12(3,4)7-13-6-9(11(16)17)5-10(14)15/h8-9,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyPSNVQEUGFBFGSN-UHFFFAOYSA-N
XLogP1.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylaminomethyl)butanedioic acid
CID 84651177
2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid
CID 146433939
2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022
2-(2,2,3-trimethylbutyl)propanedioic acid
CID 174849631
2-methyl-1-(2,2,3-trimethylbutylamino)propan-2-ol
CID 102670964
2-oxo-N-(2,2,3-trimethylbutyl)acetamide
CID 115166789
2-(5-methylhexyl)butanedioic acid
CID 174966499
(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid
CID 114101316
(2S)-2-ethylbutanedioic acid
CID 6997245
(2S)-2-(acetamidomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301655
hexane-1,2,5-tricarboxylic acid
CID 14251275
ethyl 2-(2,2,3-trimethylbutylamino)acetate
CID 107095555

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid?
The IUPAC name of 2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid (CID 115144686) is 2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid.
What is the SMILES notation for 2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid?
The canonical SMILES for 2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid is CC(C)C(C)(C)CNCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid?
The InChIKey is PSNVQEUGFBFGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)12(3,4)7-13-6-9(11(16)17)5-10(14)15/h8-9,13H,5-7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid?
2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid has a molecular weight of 245.32 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid is sourced from PubChem (CID 115144686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).