(E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid

C12H17NO3 — CID 103246839

IUPAC(E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid
SMILESCC(CCc1ccco1)NC/C=C/C(=O)O
InChIInChI=1S/C12H17NO3/c1-10(13-8-2-5-12(14)15)6-7-11-4-3-9-16-11/h2-5,9-10,13H,6-8H2,1H3,(H,14,15)/b5-2+
InChIKeyOWYNECNDEIRBCQ-GORDUTHDSA-N
MW223.27 g/mol
LogP1.83
Rot. Bonds7

About (E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid

(E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid (PubChem CID 103246839) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid
PubChem CID103246839
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid
SMILESCC(CCc1ccco1)NC/C=C/C(=O)O
InChIInChI=1S/C12H17NO3/c1-10(13-8-2-5-12(14)15)6-7-11-4-3-9-16-11/h2-5,9-10,13H,6-8H2,1H3,(H,14,15)/b5-2+
InChIKeyOWYNECNDEIRBCQ-GORDUTHDSA-N
XLogP1.83
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(furan-2-yl)-N-[(E)-3-phenylprop-2-enyl]butan-2-amine
CID 62339939
(E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid
CID 103242149
N-but-2-ynyl-4-(furan-2-yl)butan-2-amine
CID 62311547
2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid
CID 103246843
methyl 3-[4-(furan-2-yl)butan-2-ylamino]propanoate
CID 43478962
N-ethyl-2-[4-(furan-2-yl)butan-2-ylamino]acetamide
CID 43401748
2-[4-(furan-2-yl)butan-2-ylamino]butanoic acid
CID 64669169
N-[4-(furan-2-yl)butan-2-yl]-4-(propan-2-ylamino)butanamide
CID 61249924
N-[4-(furan-2-yl)butan-2-yl]-2-(methylamino)acetamide
CID 61249906
N-[(2R)-4-(furan-2-yl)butan-2-yl]-3-methylbutanamide
CID 94153264
N-[4-(furan-2-yl)butan-2-yl]-3-oxobutanamide
CID 61251024
(Z)-4-[4-(furan-2-yl)butan-2-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169449

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid (CID 103246839) is (E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid is CC(CCc1ccco1)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid?
The InChIKey is OWYNECNDEIRBCQ-GORDUTHDSA-N. The full InChI is InChI=1S/C12H17NO3/c1-10(13-8-2-5-12(14)15)6-7-11-4-3-9-16-11/h2-5,9-10,13H,6-8H2,1H3,(H,14,15)/b5-2+.
What are the key properties of (E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid?
(E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid is sourced from PubChem (CID 103246839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).