2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid

C15H22N2O3 — CID 59104816

IUPAC2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
SMILESCCC(C)(C)C(=O)Nc1ccc(NC(C)C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-5-15(3,4)14(20)17-12-8-6-11(7-9-12)16-10(2)13(18)19/h6-10,16H,5H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyWXMQJPDYVXWINE-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.95
Rot. Bonds6

About 2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid

2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid (PubChem CID 59104816) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
PubChem CID59104816
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
SMILESCCC(C)(C)C(=O)Nc1ccc(NC(C)C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-5-15(3,4)14(20)17-12-8-6-11(7-9-12)16-10(2)13(18)19/h6-10,16H,5H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyWXMQJPDYVXWINE-UHFFFAOYSA-N
XLogP2.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid?
The IUPAC name of 2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid (CID 59104816) is 2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid?
The canonical SMILES for 2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid is CCC(C)(C)C(=O)Nc1ccc(NC(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid?
The InChIKey is WXMQJPDYVXWINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-15(3,4)14(20)17-12-8-6-11(7-9-12)16-10(2)13(18)19/h6-10,16H,5H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid?
2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid is sourced from PubChem (CID 59104816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).