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

C16H22N2O3 — CID 76912189

IUPAC3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CN(CC(N)=O)Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-12(2)9-18(11-15(17)19)10-14-5-3-13(4-6-14)7-8-16(20)21/h3-8,12H,9-11H2,1-2H3,(H2,17,19)(H,20,21)
InChIKeyKWFJLZLCMINLOJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.73
Rot. Bonds8

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

3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76912189) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76912189
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CN(CC(N)=O)Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-12(2)9-18(11-15(17)19)10-14-5-3-13(4-6-14)7-8-16(20)21/h3-8,12H,9-11H2,1-2H3,(H2,17,19)(H,20,21)
InChIKeyKWFJLZLCMINLOJ-UHFFFAOYSA-N
XLogP1.73
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.73
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

(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912201
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
2-[(4-cyanophenyl)methyl-(2-methylpropyl)amino]acetamide
CID 54942559
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 76936163
4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid
CID 106699221
3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906223
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54992370
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 109375129

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76912189) is 3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid is CC(C)CN(CC(N)=O)Cc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is KWFJLZLCMINLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(2)9-18(11-15(17)19)10-14-5-3-13(4-6-14)7-8-16(20)21/h3-8,12H,9-11H2,1-2H3,(H2,17,19)(H,20,21).
What are the key properties of 3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.73, 8 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]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).