3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid

C16H25NO2 — CID 82328455

IUPAC3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
SMILESCCC(C)N(CC(C)C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-5-13(3)17(11-12(2)16(18)19)14(4)15-9-7-6-8-10-15/h6-10,12-14H,5,11H2,1-4H3,(H,18,19)
InChIKeyVHWGWRFMWBIPKS-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.57
Rot. Bonds7

About 3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid

3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid (PubChem CID 82328455) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
PubChem CID82328455
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
SMILESCCC(C)N(CC(C)C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-5-13(3)17(11-12(2)16(18)19)14(4)15-9-7-6-8-10-15/h6-10,12-14H,5,11H2,1-4H3,(H,18,19)
InChIKeyVHWGWRFMWBIPKS-UHFFFAOYSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic 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 3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid (CID 82328455) is 3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid is CCC(C)N(CC(C)C(=O)O)C(C)c1ccccc1.
What is the InChIKey of 3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid?
The InChIKey is VHWGWRFMWBIPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-13(3)17(11-12(2)16(18)19)14(4)15-9-7-6-8-10-15/h6-10,12-14H,5,11H2,1-4H3,(H,18,19).
What are the key properties of 3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid?
3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).