3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid

C15H22N2O3 — CID 166239589

IUPAC3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid
SMILESCCC(Nc1ccccc1)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-13(16-12-8-6-5-7-9-12)14(18)17(3)10-11(2)15(19)20/h5-9,11,13,16H,4,10H2,1-3H3,(H,19,20)
InChIKeyCXAIQLHUMDENTL-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.06
Rot. Bonds7

About 3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid

3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 166239589) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid
PubChem CID166239589
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid
SMILESCCC(Nc1ccccc1)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-13(16-12-8-6-5-7-9-12)14(18)17(3)10-11(2)15(19)20/h5-9,11,13,16H,4,10H2,1-3H3,(H,19,20)
InChIKeyCXAIQLHUMDENTL-UHFFFAOYSA-N
XLogP2.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-anilino-N,N-dimethylbutanamide
CID 137320686
2-anilino-N-(2-hydroxypropyl)-N-methylhexanamide
CID 123306109
methyl (2R)-2-anilinobutanoate
CID 51891380
3-[(2-methoxy-2-phenylacetyl)-methylamino]-2-methylpropanoic acid
CID 55038053
(2S)-2-anilinopentanoic acid
CID 22847649
3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid
CID 119228760
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid
CID 55007969
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
1-[4-(butan-2-ylamino)phenyl]-3-phenylurea
CID 112980502

Frequently Asked Questions

What is the IUPAC name of 3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid (CID 166239589) is 3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid is CCC(Nc1ccccc1)C(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is CXAIQLHUMDENTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-13(16-12-8-6-5-7-9-12)14(18)17(3)10-11(2)15(19)20/h5-9,11,13,16H,4,10H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid?
3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 166239589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).