3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid

C13H18N2O3 — CID 43466525

IUPAC3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)CNCCC(=O)O)cc1C
InChIInChI=1S/C13H18N2O3/c1-9-3-4-11(7-10(9)2)15-12(16)8-14-6-5-13(17)18/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLRWXWBLGLSUFSZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.31
Rot. Bonds6

About 3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid

3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 43466525) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID43466525
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)CNCCC(=O)O)cc1C
InChIInChI=1S/C13H18N2O3/c1-9-3-4-11(7-10(9)2)15-12(16)8-14-6-5-13(17)18/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLRWXWBLGLSUFSZ-UHFFFAOYSA-N
XLogP1.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
2-(butylamino)-N-(3,4-dimethylphenyl)acetamide
CID 54815382
3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid
CID 82032975
2-(cyclopropylmethylamino)-N-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 119670640
N-(3,4-dimethylphenyl)-3-(3-methylbutylamino)propanamide
CID 109032012
N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999660
3-[[2-(3,4-dimethylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid
CID 82326677
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
N-(3,4-dimethylphenyl)-2-(3-ethenoxypropylamino)acetamide
CID 4963866
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237
N-(3,4-dimethylphenyl)-4-(methylamino)butanamide
CID 60842744
2-[2-(3-chlorophenyl)ethylamino]-N-(3,4-dimethylphenyl)acetamide
CID 109006709

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid (CID 43466525) is 3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid is Cc1ccc(NC(=O)CNCCC(=O)O)cc1C.
What is the InChIKey of 3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is LRWXWBLGLSUFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-3-4-11(7-10(9)2)15-12(16)8-14-6-5-13(17)18/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 43466525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).