3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid

C14H18N2O4 — CID 60844379

IUPAC3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
SMILESCC(=O)NCC(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O4/c1-10-3-5-12(6-4-10)16(8-7-14(19)20)13(18)9-15-11(2)17/h3-6H,7-9H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyLYORJRIPEYXTJV-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.94
Rot. Bonds6

About 3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid

3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid (PubChem CID 60844379) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
PubChem CID60844379
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
SMILESCC(=O)NCC(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O4/c1-10-3-5-12(6-4-10)16(8-7-14(19)20)13(18)9-15-11(2)17/h3-6H,7-9H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyLYORJRIPEYXTJV-UHFFFAOYSA-N
XLogP0.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
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-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
CID 61159717
3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid
CID 60844382
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid
CID 61162416
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid
CID 103018278
3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
CID 61199181
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid
CID 60830591

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid (CID 60844379) is 3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid is CC(=O)NCC(=O)N(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid?
The InChIKey is LYORJRIPEYXTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-3-5-12(6-4-10)16(8-7-14(19)20)13(18)9-15-11(2)17/h3-6H,7-9H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid?
3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 60844379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).