2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid

C15H20N2O4 — CID 76992706

IUPAC2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1cccnc1OC(C)C
InChIInChI=1S/C15H20N2O4/c1-9(2)21-14-12(6-5-7-16-14)8-17-13(18)10(3)11(4)15(19)20/h5-7,9H,8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyGTARQXPQODLVBF-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.91
Rot. Bonds6

About 2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid (PubChem CID 76992706) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid
PubChem CID76992706
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1cccnc1OC(C)C
InChIInChI=1S/C15H20N2O4/c1-9(2)21-14-12(6-5-7-16-14)8-17-13(18)10(3)11(4)15(19)20/h5-7,9H,8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyGTARQXPQODLVBF-UHFFFAOYSA-N
XLogP1.91
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-amino-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 65464946
3-amino-2,2-dimethyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 115426650
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]ethanamine
CID 61373670
(E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid
CID 103247286
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-1H-pyrazole-4-carboxamide
CID 60975328
methyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]acetate
CID 61375172
(2R)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94171586
2-(cyclopropylmethylamino)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]acetamide
CID 61375381
(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114331313
4-chloro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 81229055
5-chloro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrazine-2-carboxamide
CID 107249436
(2R)-2-amino-4-methylsulfanyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]butanamide
CID 104908222

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid (CID 76992706) is 2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCc1cccnc1OC(C)C.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid?
The InChIKey is GTARQXPQODLVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(2)21-14-12(6-5-7-16-14)8-17-13(18)10(3)11(4)15(19)20/h5-7,9H,8H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 76992706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).