(Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid

C11H15NO3 — CID 103249273

IUPAC(Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1ccc(C)o1
InChIInChI=1S/C11H15NO3/c1-8(5-11(13)14)6-12-7-10-4-3-9(2)15-10/h3-5,12H,6-7H2,1-2H3,(H,13,14)/b8-5-
InChIKeyIVHWAMUIFCFNLH-YVMONPNESA-N
MW209.25 g/mol
LogP1.71
Rot. Bonds5

About (Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid

(Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid (PubChem CID 103249273) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is (Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid
PubChem CID103249273
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name(Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1ccc(C)o1
InChIInChI=1S/C11H15NO3/c1-8(5-11(13)14)6-12-7-10-4-3-9(2)15-10/h3-5,12H,6-7H2,1-2H3,(H,13,14)/b8-5-
InChIKeyIVHWAMUIFCFNLH-YVMONPNESA-N
XLogP1.71
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.71
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

[(5-methylfuran-2-yl)methylamino]methanol
CID 115229060
2-[(5-methylfuran-2-yl)methylamino]-N-propan-2-ylacetamide
CID 43400024
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
(Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid
CID 103239794
2-[(5-methylfuran-2-yl)methylamino]-N-pentan-3-ylacetamide
CID 62524546
2-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine
CID 62523523
(Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid
CID 103230482
1-[2-(5-methylfuran-2-yl)ethylamino]propan-2-one
CID 115235079
2-hydroxy-3-[(5-methylfuran-2-yl)methylamino]propanamide
CID 106170390
6-[[(5-methylfuran-2-yl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904658
(E)-3-chloro-N-[(5-methylfuran-2-yl)methyl]prop-2-en-1-amine
CID 107899890
N-(methoxymethyl)-1-(5-methylfuran-2-yl)methanamine
CID 115258606

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid (CID 103249273) is (Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid is C/C(=C/C(=O)O)CNCc1ccc(C)o1.
What is the InChIKey of (Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid?
The InChIKey is IVHWAMUIFCFNLH-YVMONPNESA-N. The full InChI is InChI=1S/C11H15NO3/c1-8(5-11(13)14)6-12-7-10-4-3-9(2)15-10/h3-5,12H,6-7H2,1-2H3,(H,13,14)/b8-5-.
What are the key properties of (Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid?
(Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid has a molecular weight of 209.25 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103249273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).