2-(2,2,4-trimethylpentylamino)butanedioic acid

C12H23NO4 — CID 115144502

IUPAC2-(2,2,4-trimethylpentylamino)butanedioic acid
SMILESCC(C)CC(C)(C)CNC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-8(2)6-12(3,4)7-13-9(11(16)17)5-10(14)15/h8-9,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeySHEDNCDFEKXSTN-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.58
Rot. Bonds8

About 2-(2,2,4-trimethylpentylamino)butanedioic acid

2-(2,2,4-trimethylpentylamino)butanedioic acid (PubChem CID 115144502) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(2,2,4-trimethylpentylamino)butanedioic acid.

Molecular Properties

Compound Name2-(2,2,4-trimethylpentylamino)butanedioic acid
PubChem CID115144502
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-(2,2,4-trimethylpentylamino)butanedioic acid
SMILESCC(C)CC(C)(C)CNC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-8(2)6-12(3,4)7-13-9(11(16)17)5-10(14)15/h8-9,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeySHEDNCDFEKXSTN-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(2,2,4-trimethylpentylamino)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Leu-Asp
CID 3328705
L-Aspartic acid, L-leucyl-
CID 7019087
N-(3,3-Dimethylbutyl)-L-aspartic acid
CID 9815811
Leu-Val-Asp
CID 71464639
Leu-Ala-Asp
CID 71464670
SH-Tripeptide-4
CID 10193131
2-Methyl-3-(methylamino)succinic acid
CID 19784106
N-Butyl-L-aspartic acid
CID 24833888
Carboxylethylleucine
CID 139800996
Ala-Leu-Asp
CID 145453614
Gly-Leu-Asp
CID 145455646
Val-Leu-Asp
CID 145458963

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,4-trimethylpentylamino)butanedioic acid?
The IUPAC name of 2-(2,2,4-trimethylpentylamino)butanedioic acid (CID 115144502) is 2-(2,2,4-trimethylpentylamino)butanedioic acid.
What is the SMILES notation for 2-(2,2,4-trimethylpentylamino)butanedioic acid?
The canonical SMILES for 2-(2,2,4-trimethylpentylamino)butanedioic acid is CC(C)CC(C)(C)CNC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2,2,4-trimethylpentylamino)butanedioic acid?
The InChIKey is SHEDNCDFEKXSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)6-12(3,4)7-13-9(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-(2,2,4-trimethylpentylamino)butanedioic acid?
2-(2,2,4-trimethylpentylamino)butanedioic acid has a molecular weight of 245.32 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,4-trimethylpentylamino)butanedioic acid is sourced from PubChem (CID 115144502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).