3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid

C15H20N2O3 — CID 76912082

IUPAC3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)NC(=O)CN(C)c1ccccc1C=CC(=O)O
InChIInChI=1S/C15H20N2O3/c1-11(2)16-14(18)10-17(3)13-7-5-4-6-12(13)8-9-15(19)20/h4-9,11H,10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyQMKSXJCJBYJYSR-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.75
Rot. Bonds6

About 3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid

3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid (PubChem CID 76912082) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
PubChem CID76912082
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)NC(=O)CN(C)c1ccccc1C=CC(=O)O
InChIInChI=1S/C15H20N2O3/c1-11(2)16-14(18)10-17(3)13-7-5-4-6-12(13)8-9-15(19)20/h4-9,11H,10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyQMKSXJCJBYJYSR-UHFFFAOYSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.75
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-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid
CID 76912209
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 55037894
3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid
CID 77073251
(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid
CID 54988857
(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299
3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid
CID 76903787
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
2-(2-amino-N,3-dimethylanilino)-N-propan-2-ylacetamide
CID 114041230
3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912664
2-[benzyl(methyl)amino]-N-propan-2-ylacetamide
CID 54808895
(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114061884
3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996747

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid (CID 76912082) is 3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid is CC(C)NC(=O)CN(C)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is QMKSXJCJBYJYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2)16-14(18)10-17(3)13-7-5-4-6-12(13)8-9-15(19)20/h4-9,11H,10H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid?
3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).