(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid

C13H16N2O3 — CID 39350700

IUPAC(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid
SMILESCC(C)N(Cc1cccnc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H16N2O3/c1-10(2)15(12(16)5-6-13(17)18)9-11-4-3-7-14-8-11/h3-8,10H,9H2,1-2H3,(H,17,18)/b6-5+
InChIKeyBVYDYQDJKBAHEC-AATRIKPKSA-N
MW248.28 g/mol
LogP1.46
Rot. Bonds5

About (E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid

(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid (PubChem CID 39350700) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid
PubChem CID39350700
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid
SMILESCC(C)N(Cc1cccnc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H16N2O3/c1-10(2)15(12(16)5-6-13(17)18)9-11-4-3-7-14-8-11/h3-8,10H,9H2,1-2H3,(H,17,18)/b6-5+
InChIKeyBVYDYQDJKBAHEC-AATRIKPKSA-N
XLogP1.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid
CID 115177328
(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 60951962
3-methyl-5-oxo-5-[propan-2-yl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 62964403
3-amino-2,2-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)propanamide
CID 113307589
2-(methylamino)-N-propan-2-yl-N-(pyridin-3-ylmethyl)propanamide
CID 62636984
2-amino-3-methyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)butanamide
CID 54873763
N-propan-2-yl-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 61215927
3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61203602
(2S)-2-amino-3,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)butanamide
CID 61164190
1-benzyl-1-propan-2-yl-3-(pyridin-3-ylmethyl)urea
CID 110706279
(2S)-2-amino-3-methyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pentanamide
CID 61174279
3,5-diamino-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 61116038

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid (CID 39350700) is (E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid is CC(C)N(Cc1cccnc1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid?
The InChIKey is BVYDYQDJKBAHEC-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10(2)15(12(16)5-6-13(17)18)9-11-4-3-7-14-8-11/h3-8,10H,9H2,1-2H3,(H,17,18)/b6-5+.
What are the key properties of (E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid?
(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid is sourced from PubChem (CID 39350700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).