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

C14H19N3O4 — CID 60839400

IUPAC3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid
SMILESCC(=O)NNC(=O)CN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H19N3O4/c1-10-3-5-12(6-4-10)17(8-7-14(20)21)9-13(19)16-15-11(2)18/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)
InChIKeyRHJVASRWASZXIT-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.44
Rot. Bonds6

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

3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid (PubChem CID 60839400) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid
PubChem CID60839400
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid
SMILESCC(=O)NNC(=O)CN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H19N3O4/c1-10-3-5-12(6-4-10)17(8-7-14(20)21)9-13(19)16-15-11(2)18/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)
InChIKeyRHJVASRWASZXIT-UHFFFAOYSA-N
XLogP0.44
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
CID 54879046
3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid
CID 54926079
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid (CID 60839400) is 3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid is CC(=O)NNC(=O)CN(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid?
The InChIKey is RHJVASRWASZXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10-3-5-12(6-4-10)17(8-7-14(20)21)9-13(19)16-15-11(2)18/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21).
What are the key properties of 3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid?
3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid is sourced from PubChem (CID 60839400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).