4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid

C15H23NO2 — CID 124588033

IUPAC4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid
SMILESCc1ccc(C[C@H](C)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-12-6-8-14(9-7-12)11-13(2)16(3)10-4-5-15(17)18/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyOWUOJFAABYKZLO-ZDUSSCGKSA-N
MW249.35 g/mol
LogP2.72
Rot. Bonds7

About 4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid

4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid (PubChem CID 124588033) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid
PubChem CID124588033
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid
SMILESCc1ccc(C[C@H](C)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-12-6-8-14(9-7-12)11-13(2)16(3)10-4-5-15(17)18/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyOWUOJFAABYKZLO-ZDUSSCGKSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]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

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid (CID 124588033) is 4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid is Cc1ccc(C[C@H](C)N(C)CCCC(=O)O)cc1.
What is the InChIKey of 4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid?
The InChIKey is OWUOJFAABYKZLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO2/c1-12-6-8-14(9-7-12)11-13(2)16(3)10-4-5-15(17)18/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of 4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid?
4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2S)-1-(4-methylphenyl)propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 124588033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).