(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid

C11H12N2O3 — CID 81405174

IUPAC(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid
SMILESC[C@H](NC(=O)/C=C/C(=O)O)c1ccncc1
InChIInChI=1S/C11H12N2O3/c1-8(9-4-6-12-7-5-9)13-10(14)2-3-11(15)16/h2-8H,1H3,(H,13,14)(H,15,16)/b3-2+/t8-/m0/s1
InChIKeyXRCMIIDYNDFBOU-SGJFDWMWSA-N
MW220.23 g/mol
LogP0.90
Rot. Bonds4

About (E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid

(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid (PubChem CID 81405174) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid
PubChem CID81405174
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid
SMILESC[C@H](NC(=O)/C=C/C(=O)O)c1ccncc1
InChIInChI=1S/C11H12N2O3/c1-8(9-4-6-12-7-5-9)13-10(14)2-3-11(15)16/h2-8H,1H3,(H,13,14)(H,15,16)/b3-2+/t8-/m0/s1
InChIKeyXRCMIIDYNDFBOU-SGJFDWMWSA-N
XLogP0.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid with MolForge

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Related Compounds

(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid
CID 60941499
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
(E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 81359774
(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 115342860
1-propan-2-yl-3-(1-pyridin-4-ylethyl)urea
CID 110748295
4-oxo-4-(1-phenylethylamino)but-2-enoate
CID 4157089
4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 61172423
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
2-(methylamino)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 81409723
2-bromo-2-methyl-N-(1-pyridin-4-ylethyl)propanamide
CID 82110375
(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid
CID 60941138
(E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 54867088

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid (CID 81405174) is (E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid is C[C@H](NC(=O)/C=C/C(=O)O)c1ccncc1.
What is the InChIKey of (E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid?
The InChIKey is XRCMIIDYNDFBOU-SGJFDWMWSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-8(9-4-6-12-7-5-9)13-10(14)2-3-11(15)16/h2-8H,1H3,(H,13,14)(H,15,16)/b3-2+/t8-/m0/s1.
What are the key properties of (E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid?
(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid is sourced from PubChem (CID 81405174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).