3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid

C14H19N3O4 — CID 61162424

IUPAC3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)C(N)CC(N)=O
InChIInChI=1S/C14H19N3O4/c1-9-4-2-3-5-11(9)17(7-6-13(19)20)14(21)10(15)8-12(16)18/h2-5,10H,6-8,15H2,1H3,(H2,16,18)(H,19,20)
InChIKeyQAYMXOALYKVUHG-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.01
Rot. Bonds7

About 3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid

3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid (PubChem CID 61162424) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid
PubChem CID61162424
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)C(N)CC(N)=O
InChIInChI=1S/C14H19N3O4/c1-9-4-2-3-5-11(9)17(7-6-13(19)20)14(21)10(15)8-12(16)18/h2-5,10H,6-8,15H2,1H3,(H2,16,18)(H,19,20)
InChIKeyQAYMXOALYKVUHG-UHFFFAOYSA-N
XLogP0.01
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid
CID 80543975
3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
CID 64897103
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633
3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137
3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
CID 104553144
3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
CID 79023442
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
(2S)-2-amino-N-ethyl-N-(2-methylphenyl)-3-phenylpropanamide
CID 61148945
3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
CID 61209422

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid (CID 61162424) is 3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid is Cc1ccccc1N(CCC(=O)O)C(=O)C(N)CC(N)=O.
What is the InChIKey of 3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid?
The InChIKey is QAYMXOALYKVUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-4-2-3-5-11(9)17(7-6-13(19)20)14(21)10(15)8-12(16)18/h2-5,10H,6-8,15H2,1H3,(H2,16,18)(H,19,20).
What are the key properties of 3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid?
3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid is sourced from PubChem (CID 61162424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).