2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid

C17H25NO3 — CID 82321032

IUPAC2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
SMILESCC(C)C(=O)N(CC(C)C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-11(2)14-6-8-15(9-7-14)18(16(19)12(3)4)10-13(5)17(20)21/h6-9,11-13H,10H2,1-5H3,(H,20,21)
InChIKeyJSWFJGCZLZXCBW-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.52
Rot. Bonds6

About 2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid

2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid (PubChem CID 82321032) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
PubChem CID82321032
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
SMILESCC(C)C(=O)N(CC(C)C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-11(2)14-6-8-15(9-7-14)18(16(19)12(3)4)10-13(5)17(20)21/h6-9,11-13H,10H2,1-5H3,(H,20,21)
InChIKeyJSWFJGCZLZXCBW-UHFFFAOYSA-N
XLogP3.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321017
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid
CID 82321053
3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65060726
3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid
CID 82320539
3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid
CID 82320709
3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321057
2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid
CID 115185890
3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid
CID 82321113
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320934
2-methyl-3-[2-methylpropanoyl-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 82321055
2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid
CID 82321065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid?
The IUPAC name of 2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid (CID 82321032) is 2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid?
The canonical SMILES for 2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid is CC(C)C(=O)N(CC(C)C(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid?
The InChIKey is JSWFJGCZLZXCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11(2)14-6-8-15(9-7-14)18(16(19)12(3)4)10-13(5)17(20)21/h6-9,11-13H,10H2,1-5H3,(H,20,21).
What are the key properties of 2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid?
2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid is sourced from PubChem (CID 82321032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).