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

C13H17NO4 — CID 60832393

IUPAC2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid
SMILESCc1ccc(/C=C/C(=O)N(CC(=O)O)C(C)C)o1
InChIInChI=1S/C13H17NO4/c1-9(2)14(8-13(16)17)12(15)7-6-11-5-4-10(3)18-11/h4-7,9H,8H2,1-3H3,(H,16,17)/b7-6+
InChIKeyFKUIPGIKTVGYJY-VOTSOKGWSA-N
MW251.28 g/mol
LogP1.92
Rot. Bonds5

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

2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid (PubChem CID 60832393) 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]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid
PubChem CID60832393
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid
SMILESCc1ccc(/C=C/C(=O)N(CC(=O)O)C(C)C)o1
InChIInChI=1S/C13H17NO4/c1-9(2)14(8-13(16)17)12(15)7-6-11-5-4-10(3)18-11/h4-7,9H,8H2,1-3H3,(H,16,17)/b7-6+
InChIKeyFKUIPGIKTVGYJY-VOTSOKGWSA-N
XLogP1.92
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid (CID 60832393) is 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid is Cc1ccc(/C=C/C(=O)N(CC(=O)O)C(C)C)o1.
What is the InChIKey of 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The InChIKey is FKUIPGIKTVGYJY-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)14(8-13(16)17)12(15)7-6-11-5-4-10(3)18-11/h4-7,9H,8H2,1-3H3,(H,16,17)/b7-6+.
What are the key properties of 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.92, 5 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]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60832393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).