2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid

C13H19NO3 — CID 79286013

IUPAC2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)c1cc(C)oc1C
InChIInChI=1S/C13H19NO3/c1-5-6-14(8-13(15)16)10(3)12-7-9(2)17-11(12)4/h5,7,10H,1,6,8H2,2-4H3,(H,15,16)
InChIKeyMJYDEXJNURTWSK-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.53
Rot. Bonds6

About 2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid

2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid (PubChem CID 79286013) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid
PubChem CID79286013
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)c1cc(C)oc1C
InChIInChI=1S/C13H19NO3/c1-5-6-14(8-13(15)16)10(3)12-7-9(2)17-11(12)4/h5,7,10H,1,6,8H2,2-4H3,(H,15,16)
InChIKeyMJYDEXJNURTWSK-UHFFFAOYSA-N
XLogP2.53
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid
CID 79284956
2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid
CID 104654114
2-[1-aminoethyl(prop-2-enyl)amino]acetic acid
CID 87192330
(3R)-3-amino-3-(2,5-dimethylfuran-3-yl)propanoic acid
CID 55293673
2-[(1-amino-1-oxopropan-2-yl)-prop-2-enylamino]acetic acid
CID 79276754
2-[2-methylpentan-3-yl(prop-2-enyl)amino]acetic acid
CID 79285638
2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid
CID 79285506
2-[1-cyclopropylethyl(prop-2-enyl)amino]acetic acid
CID 79285826
2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid
CID 79285321
5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid
CID 103246101
2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid
CID 79285806
2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894802

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid (CID 79286013) is 2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(C)c1cc(C)oc1C.
What is the InChIKey of 2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid?
The InChIKey is MJYDEXJNURTWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-6-14(8-13(15)16)10(3)12-7-9(2)17-11(12)4/h5,7,10H,1,6,8H2,2-4H3,(H,15,16).
What are the key properties of 2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid?
2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid has a molecular weight of 237.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79286013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).