ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid

C15H25NO2 — CID 142877351

IUPACethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid
SMILESCC.CNC(C(=O)O)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C13H19NO2.C2H6/c1-9-6-5-7-10(8-9)13(2,3)11(14-4)12(15)16;1-2/h5-8,11,14H,1-4H3,(H,15,16);1-2H3
InChIKeyYOFOVALIPLWTGL-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.97
Rot. Bonds4

About ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid

ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid (PubChem CID 142877351) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid.

Molecular Properties

Compound Nameethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid
PubChem CID142877351
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid
SMILESCC.CNC(C(=O)O)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C13H19NO2.C2H6/c1-9-6-5-7-10(8-9)13(2,3)11(14-4)12(15)16;1-2/h5-8,11,14H,1-4H3,(H,15,16);1-2H3
InChIKeyYOFOVALIPLWTGL-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic 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

L-Phenylalanine
CID 6140
Nateglinide
CID 5311309
Dl-Phenylalanine
CID 994
D-Phenylalanine
CID 71567
N-Acetyl-L-phenylalanine
CID 74839
Afalanine
CID 2000
Leu-phe
CID 6992310
L-alanyl-L-phenylalanine
CID 96814
Val-Phe
CID 6993120
2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
N-Carbamoylphenylalanine
CID 446054
N-Acetyl-4-fluorophenylalanine
CID 2733295

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid?
The IUPAC name of ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid (CID 142877351) is ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid.
What is the SMILES notation for ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid?
The canonical SMILES for ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid is CC.CNC(C(=O)O)C(C)(C)c1cccc(C)c1.
What is the InChIKey of ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid?
The InChIKey is YOFOVALIPLWTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C2H6/c1-9-6-5-7-10(8-9)13(2,3)11(14-4)12(15)16;1-2/h5-8,11,14H,1-4H3,(H,15,16);1-2H3.
What are the key properties of ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid?
ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid has a molecular weight of 251.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid is sourced from PubChem (CID 142877351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).