(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid

C14H18N2O3 — CID 102822080

IUPAC(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)CC(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C14H18N2O3/c1-14(2,3)9-12(17)16-11-8-10(6-7-15-11)4-5-13(18)19/h4-8H,9H2,1-3H3,(H,18,19)(H,15,16,17)/b5-4+
InChIKeyZGPQWJYLYLTZJI-SNAWJCMRSA-N
MW262.31 g/mol
LogP2.55
Rot. Bonds4

About (E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822080) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
PubChem CID102822080
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)CC(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C14H18N2O3/c1-14(2,3)9-12(17)16-11-8-10(6-7-15-11)4-5-13(18)19/h4-8H,9H2,1-3H3,(H,18,19)(H,15,16,17)/b5-4+
InChIKeyZGPQWJYLYLTZJI-SNAWJCMRSA-N
XLogP2.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.55
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-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 102822032
(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822109
(E)-3-[2-(3-methylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822102
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822165
(E)-3-[2-(3,3-dimethylbutylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 103521689
(E)-3-[2-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822014
(E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid
CID 102822114
(E)-3-[6-(3,3-dimethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 109374977
(E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid
CID 102822077
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550
(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 12799556

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid (CID 102822080) is (E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid is CC(C)(C)CC(=O)Nc1cc(/C=C/C(=O)O)ccn1.
What is the InChIKey of (E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is ZGPQWJYLYLTZJI-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,3)9-12(17)16-11-8-10(6-7-15-11)4-5-13(18)19/h4-8H,9H2,1-3H3,(H,18,19)(H,15,16,17)/b5-4+.
What are the key properties of (E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).