4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid

C17H25NO3 — CID 120519483

IUPAC4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(CCC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-12-9-13(2)11-14(10-12)5-6-15(19)18-17(3,4)8-7-16(20)21/h9-11H,5-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyFXZAKWFJHXSECZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.00
Rot. Bonds7

About 4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid

4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid (PubChem CID 120519483) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid
PubChem CID120519483
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(CCC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-12-9-13(2)11-14(10-12)5-6-15(19)18-17(3,4)8-7-16(20)21/h9-11H,5-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyFXZAKWFJHXSECZ-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119204166
2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid
CID 120517074
4-[(3,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62041965
4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid
CID 119204241
4-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 65350447
6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
CID 120522582
4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid
CID 119357519
4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357254
N-(4-hydroxy-2-methylbutan-2-yl)-3-phenylpropanamide
CID 115870187
4-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]pentanoic acid
CID 62041332
4-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 91636058
4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 102113261

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid (CID 120519483) is 4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid is Cc1cc(C)cc(CCC(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is FXZAKWFJHXSECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-9-13(2)11-14(10-12)5-6-15(19)18-17(3,4)8-7-16(20)21/h9-11H,5-8H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid?
4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120519483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).