2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid

C13H18N2O3 — CID 122065819

IUPAC2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid
SMILESCCCNc1ccccc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-8-14-10-6-4-5-7-11(10)15-12(16)9(2)13(17)18/h4-7,9,14H,3,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHUXIIWWLDWOFOR-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.17
Rot. Bonds6

About 2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid

2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid (PubChem CID 122065819) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid
PubChem CID122065819
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid
SMILESCCCNc1ccccc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-8-14-10-6-4-5-7-11(10)15-12(16)9(2)13(17)18/h4-7,9,14H,3,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHUXIIWWLDWOFOR-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonyl-N-[2-(propylamino)phenyl]propanamide
CID 102562893
3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
CID 114898053
3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898009
(2S)-N-[2-(propylamino)phenyl]-2-thiomorpholin-4-ylpropanamide
CID 99830009
(2R)-2-(oxan-4-yl)-N-[2-(propylamino)phenyl]propanamide
CID 99795233
2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid
CID 114898170
(2R)-2-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-N-[2-(propylamino)phenyl]propanamide
CID 99795225
3-[2-(2-methoxyethylcarbamoyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114897363
N-[2-(propylamino)phenyl]hydroxylamine
CID 175227965
N-methyl-N-propan-2-yl-2-(propylamino)benzamide
CID 62166178
2-(2-methylpropanoylamino)-N-propylbenzamide
CID 31287518
2-[2-(propylamino)phenyl]acetamide
CID 43738591

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid (CID 122065819) is 2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid is CCCNc1ccccc1NC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid?
The InChIKey is HUXIIWWLDWOFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-8-14-10-6-4-5-7-11(10)15-12(16)9(2)13(17)18/h4-7,9,14H,3,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid?
2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid is sourced from PubChem (CID 122065819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).