3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid

C12H17NO3 — CID 77006372

IUPAC3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)Cc1ccoc1C
InChIInChI=1S/C12H17NO3/c1-9(6-12(14)15)7-13(3)8-11-4-5-16-10(11)2/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyOLCQQCPWOVFOPS-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.05
Rot. Bonds5

About 3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid

3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid (PubChem CID 77006372) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid
PubChem CID77006372
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)Cc1ccoc1C
InChIInChI=1S/C12H17NO3/c1-9(6-12(14)15)7-13(3)8-11-4-5-16-10(11)2/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyOLCQQCPWOVFOPS-UHFFFAOYSA-N
XLogP2.05
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61370638
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-1-phenylethanone
CID 62036219
4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
CID 77006236
(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 82238971
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918199
N-methyl-N-[(2-methylfuran-3-yl)methyl]hydroxylamine
CID 96732982
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918815
3-[methyl-[(2-methylfuran-3-yl)methyl]amino]propanehydrazide
CID 63578941
N',N'-dimethyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]ethane-1,2-diamine
CID 55089418
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid
CID 107907810
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-1-thiophen-2-ylethanone
CID 62037588
N,N'-dimethyl-N'-[(2-methylfuran-3-yl)methyl]butane-1,4-diamine
CID 61424069

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid (CID 77006372) is 3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid is CC(=CC(=O)O)CN(C)Cc1ccoc1C.
What is the InChIKey of 3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid?
The InChIKey is OLCQQCPWOVFOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(6-12(14)15)7-13(3)8-11-4-5-16-10(11)2/h4-6H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid?
3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid is sourced from PubChem (CID 77006372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).