4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid

C26H51NO4 — CID 166938653

IUPAC4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid
SMILESCCC(C)(C)CN(C(C)(CC)CC(C)(CC)C(=O)O)C(C)(CC)CC(C)(CC)C(=O)O
InChIInChI=1S/C26H51NO4/c1-12-22(6,7)19-27(25(10,15-4)17-23(8,13-2)20(28)29)26(11,16-5)18-24(9,14-3)21(30)31/h12-19H2,1-11H3,(H,28,29)(H,30,31)
InChIKeyBXERHWKYBFUIKZ-UHFFFAOYSA-N
MW441.70 g/mol
LogP6.84
Rot. Bonds15

About 4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid

4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid (PubChem CID 166938653) has the molecular formula C26H51NO4 and a molecular weight of 441.70 g/mol. Its IUPAC name is 4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid.

Molecular Properties

Compound Name4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid
PubChem CID166938653
Molecular FormulaC26H51NO4
Molecular Weight441.70 g/mol
Exact Mass441.38
IUPAC Name4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid
SMILESCCC(C)(C)CN(C(C)(CC)CC(C)(CC)C(=O)O)C(C)(CC)CC(C)(CC)C(=O)O
InChIInChI=1S/C26H51NO4/c1-12-22(6,7)19-27(25(10,15-4)17-23(8,13-2)20(28)29)26(11,16-5)18-24(9,14-3)21(30)31/h12-19H2,1-11H3,(H,28,29)(H,30,31)
InChIKeyBXERHWKYBFUIKZ-UHFFFAOYSA-N
XLogP6.84
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid?
The IUPAC name of 4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid (CID 166938653) is 4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid.
What is the SMILES notation for 4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid?
The canonical SMILES for 4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid is CCC(C)(C)CN(C(C)(CC)CC(C)(CC)C(=O)O)C(C)(CC)CC(C)(CC)C(=O)O.
What is the InChIKey of 4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid?
The InChIKey is BXERHWKYBFUIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO4/c1-12-22(6,7)19-27(25(10,15-4)17-23(8,13-2)20(28)29)26(11,16-5)18-24(9,14-3)21(30)31/h12-19H2,1-11H3,(H,28,29)(H,30,31).
What are the key properties of 4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid?
4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid has a molecular weight of 441.70 g/mol, XLogP of 6.84, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-carboxy-3,5-dimethylheptan-3-yl)-(2,2-dimethylbutyl)amino]-2-ethyl-2,4-dimethylhexanoic acid is sourced from PubChem (CID 166938653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).