2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid

C13H17NO4 — CID 54898473

IUPAC2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C13H17NO4/c1-3-8-14(9-13(16)17)12(15)7-6-11-5-4-10(2)18-11/h4-7H,3,8-9H2,1-2H3,(H,16,17)/b7-6+
InChIKeyJZOXBNXTQQOITK-VOTSOKGWSA-N
MW251.28 g/mol
LogP1.92
Rot. Bonds6

About 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid

2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid (PubChem CID 54898473) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid
PubChem CID54898473
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C13H17NO4/c1-3-8-14(9-13(16)17)12(15)7-6-11-5-4-10(2)18-11/h4-7H,3,8-9H2,1-2H3,(H,16,17)/b7-6+
InChIKeyJZOXBNXTQQOITK-VOTSOKGWSA-N
XLogP1.92
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic 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

3-(5-methylfuran-2-yl)-N,N-dipropylprop-2-enamide
CID 4681801
2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
CID 43655331
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60832393
2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012488
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012497
(E)-3-(5-bromofuran-2-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylprop-2-enamide
CID 31974354
(E)-N-(2-methoxyethyl)-N-(3-methoxypropyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 60538101
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 25163178
N-benzyl-N-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 713006
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012752
2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61013143
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 60830109

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid (CID 54898473) is 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)/C=C/c1ccc(C)o1.
What is the InChIKey of 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid?
The InChIKey is JZOXBNXTQQOITK-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-8-14(9-13(16)17)12(15)7-6-11-5-4-10(2)18-11/h4-7H,3,8-9H2,1-2H3,(H,16,17)/b7-6+.
What are the key properties of 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid?
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid is sourced from PubChem (CID 54898473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).