3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid

C12H17N3O3 — CID 82224717

IUPAC3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H17N3O3/c1-15(6-5-12(17)18)8-11(16)14-10-4-2-3-9(13)7-10/h2-4,7H,5-6,8,13H2,1H3,(H,14,16)(H,17,18)
InChIKeyGVLLDLLEVTYRNF-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.61
Rot. Bonds6

About 3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid

3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 82224717) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID82224717
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H17N3O3/c1-15(6-5-12(17)18)8-11(16)14-10-4-2-3-9(13)7-10/h2-4,7H,5-6,8,13H2,1H3,(H,14,16)(H,17,18)
InChIKeyGVLLDLLEVTYRNF-UHFFFAOYSA-N
XLogP0.61
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminophenyl)-2-[2-ethoxyethyl(methyl)amino]acetamide
CID 81052724
N-(3-aminophenyl)-2-[methyl(2-propan-2-yloxyethyl)amino]acetamide
CID 81058953
N-(3-aminophenyl)-4-[benzyl(methyl)amino]butanamide
CID 18070061
N-(3-aminophenyl)-2-(N-methylanilino)acetamide
CID 16779401
N-(3-aminophenyl)-3-(N-methylanilino)propanamide
CID 16778596
3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82224712
N-(3-aminophenyl)-2-[(2-bromophenyl)methyl-methylamino]acetamide
CID 61416513
N-(3-aminophenyl)-2-(N-ethylanilino)acetamide
CID 16790236
N-(3-aminophenyl)-2-(dibutylamino)acetamide
CID 28982406
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
N-(3-aminophenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]acetamide
CID 55006642
N-(3-aminophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butanamide
CID 79385176

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid (CID 82224717) is 3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(=O)Nc1cccc(N)c1.
What is the InChIKey of 3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is GVLLDLLEVTYRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-15(6-5-12(17)18)8-11(16)14-10-4-2-3-9(13)7-10/h2-4,7H,5-6,8,13H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 82224717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).