4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid

C14H17NO3 — CID 76927345

IUPAC4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid
SMILESCC(C)c1ccc(CNC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-10(2)12-5-3-11(4-6-12)9-15-13(16)7-8-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHXJJGQHYWZCULZ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.07
Rot. Bonds5

About 4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid

4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid (PubChem CID 76927345) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid
PubChem CID76927345
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid
SMILESCC(C)c1ccc(CNC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-10(2)12-5-3-11(4-6-12)9-15-13(16)7-8-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHXJJGQHYWZCULZ-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide
CID 112746821
(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711811
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194584
(Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid
CID 139831726
2-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 112685779
N'-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enyloxamide
CID 2585461
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767687

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid (CID 76927345) is 4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid is CC(C)c1ccc(CNC(=O)C=CC(=O)O)cc1.
What is the InChIKey of 4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid?
The InChIKey is HXJJGQHYWZCULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(2)12-5-3-11(4-6-12)9-15-13(16)7-8-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid?
4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 76927345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).