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

C14H17NO4 — CID 43655331

IUPAC2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCc1ccc(/C=C/C(=O)N(CC(=O)O)CC2CC2)o1
InChIInChI=1S/C14H17NO4/c1-10-2-5-12(19-10)6-7-13(16)15(9-14(17)18)8-11-3-4-11/h2,5-7,11H,3-4,8-9H2,1H3,(H,17,18)/b7-6+
InChIKeyWNLKFIPKJFBNJG-VOTSOKGWSA-N
MW263.29 g/mol
LogP1.92
Rot. Bonds6

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

2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 43655331) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
PubChem CID43655331
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCc1ccc(/C=C/C(=O)N(CC(=O)O)CC2CC2)o1
InChIInChI=1S/C14H17NO4/c1-10-2-5-12(19-10)6-7-13(16)15(9-14(17)18)8-11-3-4-11/h2,5-7,11H,3-4,8-9H2,1H3,(H,17,18)/b7-6+
InChIKeyWNLKFIPKJFBNJG-VOTSOKGWSA-N
XLogP1.92
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
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-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid (CID 43655331) is 2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid is Cc1ccc(/C=C/C(=O)N(CC(=O)O)CC2CC2)o1.
What is the InChIKey of 2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is WNLKFIPKJFBNJG-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10-2-5-12(19-10)6-7-13(16)15(9-14(17)18)8-11-3-4-11/h2,5-7,11H,3-4,8-9H2,1H3,(H,17,18)/b7-6+.
What are the key properties of 2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid?
2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 263.29 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-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 43655331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).