methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate

C14H18N2O4 — CID 171088537

IUPACmethyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate
SMILESCCC(=O)NC(CC(=O)c1ccccc1N)C(=O)OC
InChIInChI=1S/C14H18N2O4/c1-3-13(18)16-11(14(19)20-2)8-12(17)9-6-4-5-7-10(9)15/h4-7,11H,3,8,15H2,1-2H3,(H,16,18)
InChIKeyGXTRBVQKRDFDLS-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.91
Rot. Bonds6

About methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate

methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate (PubChem CID 171088537) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate
PubChem CID171088537
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate
SMILESCCC(=O)NC(CC(=O)c1ccccc1N)C(=O)OC
InChIInChI=1S/C14H18N2O4/c1-3-13(18)16-11(14(19)20-2)8-12(17)9-6-4-5-7-10(9)15/h4-7,11H,3,8,15H2,1-2H3,(H,16,18)
InChIKeyGXTRBVQKRDFDLS-UHFFFAOYSA-N
XLogP0.91
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide
CID 171088550
4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
CID 130357697
hydrazine;methyl 4-(2-aminophenyl)-2-[[[4-(2-aminophenyl)-2-methoxycarbonyl-4-oxobutyl]disulfanyl]methyl]-4-oxobutanoate
CID 160688138
(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
CID 91602941
(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid
CID 54352244
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane
CID 142212831
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 59065081
methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate
CID 171088525
methyl 5-(2-aminophenyl)-5-oxopentanoate
CID 14382097
2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide
CID 160574202
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472
N-[1-(2-aminophenyl)ethyl]propanamide
CID 43297760

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate?
The IUPAC name of methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate (CID 171088537) is methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate.
What is the SMILES notation for methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate?
The canonical SMILES for methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate is CCC(=O)NC(CC(=O)c1ccccc1N)C(=O)OC.
What is the InChIKey of methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate?
The InChIKey is GXTRBVQKRDFDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-13(18)16-11(14(19)20-2)8-12(17)9-6-4-5-7-10(9)15/h4-7,11H,3,8,15H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate?
methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate has a molecular weight of 278.31 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate is sourced from PubChem (CID 171088537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).