3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid

C17H25NO3 — CID 120541285

IUPAC3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid
SMILESCCC(C)C(C)C(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-5-11(2)13(4)16(19)18-15-8-6-14(7-9-15)10-12(3)17(20)21/h6-9,11-13H,5,10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyMTNYJEFDFOTGMM-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.57
Rot. Bonds7

About 3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid

3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid (PubChem CID 120541285) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid
PubChem CID120541285
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid
SMILESCCC(C)C(C)C(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-5-11(2)13(4)16(19)18-15-8-6-14(7-9-15)10-12(3)17(20)21/h6-9,11-13H,5,10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyMTNYJEFDFOTGMM-UHFFFAOYSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541015
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid
CID 120690043
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-2,3-dimethylpentanamide
CID 110025985
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541391
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
CID 120541478
3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 120541256
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid (CID 120541285) is 3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid is CCC(C)C(C)C(=O)Nc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is MTNYJEFDFOTGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-11(2)13(4)16(19)18-15-8-6-14(7-9-15)10-12(3)17(20)21/h6-9,11-13H,5,10H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid?
3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).