3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid

C15H22N2O3 — CID 82320709

IUPAC3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid
SMILESCCC(=O)N(CC(C)C(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-5-14(18)17(10-11(2)15(19)20)13-8-6-12(7-9-13)16(3)4/h6-9,11H,5,10H2,1-4H3,(H,19,20)
InChIKeyUSCOKGZBQHCIRU-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.22
Rot. Bonds6

About 3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid

3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid (PubChem CID 82320709) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid
PubChem CID82320709
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid
SMILESCCC(=O)N(CC(C)C(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-5-14(18)17(10-11(2)15(19)20)13-8-6-12(7-9-13)16(3)4/h6-9,11H,5,10H2,1-4H3,(H,19,20)
InChIKeyUSCOKGZBQHCIRU-UHFFFAOYSA-N
XLogP2.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[butanoyl(2-carboxypropyl)amino]benzoic acid
CID 82320832
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320934
3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid
CID 82320539
3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319683
2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
CID 82321032
3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid
CID 82321113
3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid
CID 82320810
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid
CID 82321596

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid (CID 82320709) is 3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid is CCC(=O)N(CC(C)C(=O)O)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid?
The InChIKey is USCOKGZBQHCIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-14(18)17(10-11(2)15(19)20)13-8-6-12(7-9-13)16(3)4/h6-9,11H,5,10H2,1-4H3,(H,19,20).
What are the key properties of 3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid?
3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82320709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).