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

C14H18N2O3 — CID 54988857

IUPAC(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid
SMILESCC(C)N(CC(N)=O)c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H18N2O3/c1-10(2)16(9-13(15)17)12-6-4-3-5-11(12)7-8-14(18)19/h3-8,10H,9H2,1-2H3,(H2,15,17)(H,18,19)/b8-7+
InChIKeySYSUHUXYPDKIJT-BQYQJAHWSA-N
MW262.31 g/mol
LogP1.48
Rot. Bonds6

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

(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid (PubChem CID 54988857) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid
PubChem CID54988857
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid
SMILESCC(C)N(CC(N)=O)c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H18N2O3/c1-10(2)16(9-13(15)17)12-6-4-3-5-11(12)7-8-14(18)19/h3-8,10H,9H2,1-2H3,(H2,15,17)(H,18,19)/b8-7+
InChIKeySYSUHUXYPDKIJT-BQYQJAHWSA-N
XLogP1.48
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 82960967
3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
CID 76912082
2-[2-[(1R)-1-hydroxypropyl]-N-propan-2-ylanilino]acetamide
CID 113358980
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912664
3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid
CID 76999947
(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 54988726
3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 76910322
3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996747
(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858111
3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76917421
3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid
CID 76664813

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid (CID 54988857) is (E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid is CC(C)N(CC(N)=O)c1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid?
The InChIKey is SYSUHUXYPDKIJT-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(2)16(9-13(15)17)12-6-4-3-5-11(12)7-8-14(18)19/h3-8,10H,9H2,1-2H3,(H2,15,17)(H,18,19)/b8-7+.
What are the key properties of (E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid?
(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54988857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).