(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid

C12H17NO3 — CID 115237377

IUPAC(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid
SMILESCc1ccc(CCN(C)C/C=C/C(=O)O)o1
InChIInChI=1S/C12H17NO3/c1-10-5-6-11(16-10)7-9-13(2)8-3-4-12(14)15/h3-6H,7-9H2,1-2H3,(H,14,15)/b4-3+
InChIKeyXARBJMKELNSMSK-ONEGZZNKSA-N
MW223.27 g/mol
LogP1.70
Rot. Bonds6

About (E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid

(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid (PubChem CID 115237377) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid
PubChem CID115237377
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid
SMILESCc1ccc(CCN(C)C/C=C/C(=O)O)o1
InChIInChI=1S/C12H17NO3/c1-10-5-6-11(16-10)7-9-13(2)8-3-4-12(14)15/h3-6H,7-9H2,1-2H3,(H,14,15)/b4-3+
InChIKeyXARBJMKELNSMSK-ONEGZZNKSA-N
XLogP1.70
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid (CID 115237377) is (E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid is Cc1ccc(CCN(C)C/C=C/C(=O)O)o1.
What is the InChIKey of (E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid?
The InChIKey is XARBJMKELNSMSK-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H17NO3/c1-10-5-6-11(16-10)7-9-13(2)8-3-4-12(14)15/h3-6H,7-9H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid?
(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid is sourced from PubChem (CID 115237377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).