(E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid

C14H20N2O3 — CID 103247286

IUPAC(E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid
SMILESC/C(=C\C(=O)O)CNCc1cccnc1OC(C)C
InChIInChI=1S/C14H20N2O3/c1-10(2)19-14-12(5-4-6-16-14)9-15-8-11(3)7-13(17)18/h4-7,10,15H,8-9H2,1-3H3,(H,17,18)/b11-7+
InChIKeyGOCRHIJTYVOQPP-YRNVUSSQSA-N
MW264.33 g/mol
LogP1.99
Rot. Bonds7

About (E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid

(E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid (PubChem CID 103247286) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is (E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid
PubChem CID103247286
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name(E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid
SMILESC/C(=C\C(=O)O)CNCc1cccnc1OC(C)C
InChIInChI=1S/C14H20N2O3/c1-10(2)19-14-12(5-4-6-16-14)9-15-8-11(3)7-13(17)18/h4-7,10,15H,8-9H2,1-3H3,(H,17,18)/b11-7+
InChIKeyGOCRHIJTYVOQPP-YRNVUSSQSA-N
XLogP1.99
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]acetate
CID 61375172
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]ethanamine
CID 61373670
N,N-diethyl-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]acetamide
CID 61374984
2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid
CID 76992706
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]propan-1-amine
CID 61373669
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]prop-2-yn-1-amine
CID 62142011
2-(cyclopropylmethylamino)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]acetamide
CID 61375381
(Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid
CID 103236238
1-amino-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 65464946
(2R)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94171586
3-methoxy-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]butan-2-amine
CID 115709816
N-[(1-methyltriazol-4-yl)methyl]-1-(2-propan-2-yloxy-3-pyridinyl)methanamine
CID 62756157

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid (CID 103247286) is (E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid is C/C(=C\C(=O)O)CNCc1cccnc1OC(C)C.
What is the InChIKey of (E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid?
The InChIKey is GOCRHIJTYVOQPP-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(2)19-14-12(5-4-6-16-14)9-15-8-11(3)7-13(17)18/h4-7,10,15H,8-9H2,1-3H3,(H,17,18)/b11-7+.
What are the key properties of (E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid?
(E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid has a molecular weight of 264.33 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103247286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).