3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid

C15H21NO4 — CID 103018278

IUPAC3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid
SMILESCOC(C)(C)C(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4/c1-11-5-7-12(8-6-11)16(10-9-13(17)18)14(19)15(2,3)20-4/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyWVNBVYUXBMKILI-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.23
Rot. Bonds6

About 3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid

3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid (PubChem CID 103018278) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid
PubChem CID103018278
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid
SMILESCOC(C)(C)C(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4/c1-11-5-7-12(8-6-11)16(10-9-13(17)18)14(19)15(2,3)20-4/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyWVNBVYUXBMKILI-UHFFFAOYSA-N
XLogP2.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(4-methyl-N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 115949224
3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
CID 60844379
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
CID 61199181
3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
CID 61159717
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid
CID 60844382
3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid
CID 115426559

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid (CID 103018278) is 3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid is COC(C)(C)C(=O)N(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid?
The InChIKey is WVNBVYUXBMKILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-5-7-12(8-6-11)16(10-9-13(17)18)14(19)15(2,3)20-4/h5-8H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid?
3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 103018278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).