3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid

C15H20N2O3 — CID 76912201

IUPAC3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)CN(CC(N)=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-11(2)9-17(10-14(16)18)13-6-3-12(4-7-13)5-8-15(19)20/h3-8,11H,9-10H2,1-2H3,(H2,16,18)(H,19,20)
InChIKeyAVFFVGCMIFOPLE-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.73
Rot. Bonds7

About 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid

3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76912201) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
PubChem CID76912201
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)CN(CC(N)=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-11(2)9-17(10-14(16)18)13-6-3-12(4-7-13)5-8-15(19)20/h3-8,11H,9-10H2,1-2H3,(H2,16,18)(H,19,20)
InChIKeyAVFFVGCMIFOPLE-UHFFFAOYSA-N
XLogP1.73
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 76936163
3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912189
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067
(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 109375129
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76912119
3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 76910322
(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
CID 43274794
3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 70186302
2-[[6-(1-hydroxyethyl)-3-pyridinyl]-(2-methylpropyl)amino]acetamide
CID 83132747

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid (CID 76912201) is 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid is CC(C)CN(CC(N)=O)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is AVFFVGCMIFOPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2)9-17(10-14(16)18)13-6-3-12(4-7-13)5-8-15(19)20/h3-8,11H,9-10H2,1-2H3,(H2,16,18)(H,19,20).
What are the key properties of 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).