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

C17H24N2O5 — CID 142212831

IUPAC4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane
SMILESC=CCOC(=O)NC(CC(=O)c1ccccc1N)C(=O)O.CCC
InChIInChI=1S/C14H16N2O5.C3H8/c1-2-7-21-14(20)16-11(13(18)19)8-12(17)9-5-3-4-6-10(9)15;1-3-2/h2-6,11H,1,7-8,15H2,(H,16,20)(H,18,19);3H2,1-2H3
InChIKeyFDLWJCGNGAYHEQ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.62
Rot. Bonds7

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

4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane (PubChem CID 142212831) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane.

Molecular Properties

Compound Name4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane
PubChem CID142212831
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane
SMILESC=CCOC(=O)NC(CC(=O)c1ccccc1N)C(=O)O.CCC
InChIInChI=1S/C14H16N2O5.C3H8/c1-2-7-21-14(20)16-11(13(18)19)8-12(17)9-5-3-4-6-10(9)15;1-3-2/h2-6,11H,1,7-8,15H2,(H,16,20)(H,18,19);3H2,1-2H3
InChIKeyFDLWJCGNGAYHEQ-UHFFFAOYSA-N
XLogP2.62
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.62
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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Related Compounds

4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 59065081
(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid
CID 54352244
4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
CID 130357697
(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
CID 91602941
methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate
CID 171088537
2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide
CID 160574202
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819661
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid
CID 19922227
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060
N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide
CID 171088550

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane?
The IUPAC name of 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane (CID 142212831) is 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane.
What is the SMILES notation for 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane?
The canonical SMILES for 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane is C=CCOC(=O)NC(CC(=O)c1ccccc1N)C(=O)O.CCC.
What is the InChIKey of 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane?
The InChIKey is FDLWJCGNGAYHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5.C3H8/c1-2-7-21-14(20)16-11(13(18)19)8-12(17)9-5-3-4-6-10(9)15;1-3-2/h2-6,11H,1,7-8,15H2,(H,16,20)(H,18,19);3H2,1-2H3.
What are the key properties of 4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane?
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane has a molecular weight of 336.39 g/mol, XLogP of 2.62, 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;propane is sourced from PubChem (CID 142212831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).