4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid

C14H16N2O5 — CID 59065081

IUPAC4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)NC(CC(=O)c1ccccc1N)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-2-7-21-14(20)16-11(13(18)19)8-12(17)9-5-3-4-6-10(9)15/h2-6,11H,1,7-8,15H2,(H,16,20)(H,18,19)
InChIKeyDSGUTKTUCNBPON-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.21
Rot. Bonds7

About 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid

4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid (PubChem CID 59065081) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
PubChem CID59065081
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)NC(CC(=O)c1ccccc1N)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-2-7-21-14(20)16-11(13(18)19)8-12(17)9-5-3-4-6-10(9)15/h2-6,11H,1,7-8,15H2,(H,16,20)(H,18,19)
InChIKeyDSGUTKTUCNBPON-UHFFFAOYSA-N
XLogP1.21
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid?
The IUPAC name of 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid (CID 59065081) is 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid is C=CCOC(=O)NC(CC(=O)c1ccccc1N)C(=O)O.
What is the InChIKey of 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid?
The InChIKey is DSGUTKTUCNBPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-7-21-14(20)16-11(13(18)19)8-12(17)9-5-3-4-6-10(9)15/h2-6,11H,1,7-8,15H2,(H,16,20)(H,18,19).
What are the key properties of 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid?
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid is sourced from PubChem (CID 59065081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).