3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid

C14H20N2O3 — CID 61162035

IUPAC3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
SMILESCCC(N)C(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O3/c1-3-12(15)14(19)16(9-8-13(17)18)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,15H2,1-2H3,(H,17,18)
InChIKeyYLIJNDTTYBKGPF-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.54
Rot. Bonds6

About 3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid

3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid (PubChem CID 61162035) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
PubChem CID61162035
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
SMILESCCC(N)C(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O3/c1-3-12(15)14(19)16(9-8-13(17)18)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,15H2,1-2H3,(H,17,18)
InChIKeyYLIJNDTTYBKGPF-UHFFFAOYSA-N
XLogP1.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
CID 79023442
2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161641
4-(N-[(2S)-2-aminobutanoyl]anilino)butanoic acid
CID 79022828
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid
CID 115866973
3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
CID 64897103
2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid
CID 15615026
3-(4-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059736
3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
CID 61159717
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid (CID 61162035) is 3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid is CCC(N)C(=O)N(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid?
The InChIKey is YLIJNDTTYBKGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-12(15)14(19)16(9-8-13(17)18)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,15H2,1-2H3,(H,17,18).
What are the key properties of 3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid?
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid is sourced from PubChem (CID 61162035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).