2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid

C14H19NO3 — CID 113415884

IUPAC2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
SMILESCc1ccccc1CC(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-9-6-4-5-7-12(9)8-13(16)15-11(3)10(2)14(17)18/h4-7,10-11H,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDDFITYIMGFGTFB-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.76
Rot. Bonds5

About 2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid

2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid (PubChem CID 113415884) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
PubChem CID113415884
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
SMILESCc1ccccc1CC(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-9-6-4-5-7-12(9)8-13(16)15-11(3)10(2)14(17)18/h4-7,10-11H,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDDFITYIMGFGTFB-UHFFFAOYSA-N
XLogP1.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476
N-(1-hydroxy-4-methylpentan-3-yl)-2-(2-methylphenyl)acetamide
CID 103751084
N-[1-(4-bromophenyl)ethyl]-2-(2-methylphenyl)acetamide
CID 47106591
2-(2-methylphenyl)-N-(2,2,4-trimethylhexan-3-yl)acetamide
CID 58709449
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(2-methylphenyl)acetamide
CID 102673740
2-(2-methylphenyl)acetic acid
CID 67440217
N-(1-bromobutan-2-yl)-2-(2-methylphenyl)acetamide
CID 114307554
3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid
CID 113415799
(2R)-N-[(2-methylphenyl)methyl]-2-phenoxypropanamide
CID 41013253
2-(2-methylphenyl)-N-[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]acetamide
CID 26164464
N-[1-(3,4-difluorophenyl)ethyl]-2-(2-methylphenyl)acetamide
CID 51175691
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid?
The IUPAC name of 2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid (CID 113415884) is 2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid is Cc1ccccc1CC(=O)NC(C)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid?
The InChIKey is DDFITYIMGFGTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-6-4-5-7-12(9)8-13(16)15-11(3)10(2)14(17)18/h4-7,10-11H,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid?
2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 113415884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).