3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid

C15H18N2O4 — CID 76910322

IUPAC3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(CC(N)=O)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H18N2O4/c1-10(2)17(9-13(16)18)15(21)12-5-3-4-11(8-12)6-7-14(19)20/h3-8,10H,9H2,1-2H3,(H2,16,18)(H,19,20)
InChIKeyOLXYXQTTXLVLQK-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.12
Rot. Bonds6

About 3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid

3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76910322) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID76910322
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(CC(N)=O)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H18N2O4/c1-10(2)17(9-13(16)18)15(21)12-5-3-4-11(8-12)6-7-14(19)20/h3-8,10H,9H2,1-2H3,(H2,16,18)(H,19,20)
InChIKeyOLXYXQTTXLVLQK-UHFFFAOYSA-N
XLogP1.12
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911037
3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911606
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
3-amino-N-(2-amino-2-oxoethyl)-N-propan-2-ylbenzamide
CID 43572610
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
N-(2-amino-2-oxoethyl)-N-propan-2-ylnaphthalene-2-carboxamide
CID 4801962
3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907328
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid
CID 83970249
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid (CID 76910322) is 3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid is CC(C)N(CC(N)=O)C(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is OLXYXQTTXLVLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(2)17(9-13(16)18)15(21)12-5-3-4-11(8-12)6-7-14(19)20/h3-8,10H,9H2,1-2H3,(H2,16,18)(H,19,20).
What are the key properties of 3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid?
3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76910322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).