3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid

C16H23NO4 — CID 82326317

IUPAC3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid
SMILESCC(C)CCN(CC(C)C(=O)O)C(=O)/C=C/c1ccco1
InChIInChI=1S/C16H23NO4/c1-12(2)8-9-17(11-13(3)16(19)20)15(18)7-6-14-5-4-10-21-14/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,19,20)/b7-6+
InChIKeyHTQLNNUFUHQGHV-VOTSOKGWSA-N
MW293.36 g/mol
LogP2.89
Rot. Bonds8

About 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid

3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid (PubChem CID 82326317) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid
PubChem CID82326317
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid
SMILESCC(C)CCN(CC(C)C(=O)O)C(=O)/C=C/c1ccco1
InChIInChI=1S/C16H23NO4/c1-12(2)8-9-17(11-13(3)16(19)20)15(18)7-6-14-5-4-10-21-14/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,19,20)/b7-6+
InChIKeyHTQLNNUFUHQGHV-VOTSOKGWSA-N
XLogP2.89
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.89
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 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid (CID 82326317) is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid is CC(C)CCN(CC(C)C(=O)O)C(=O)/C=C/c1ccco1.
What is the InChIKey of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid?
The InChIKey is HTQLNNUFUHQGHV-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(2)8-9-17(11-13(3)16(19)20)15(18)7-6-14-5-4-10-21-14/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,19,20)/b7-6+.
What are the key properties of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid?
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]-(3-methylbutyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82326317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).