3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid

C16H21NO4 — CID 61008910

IUPAC3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1ccc(C2CC2C)o1
InChIInChI=1S/C16H21NO4/c1-3-17(9-8-16(19)20)15(18)7-5-12-4-6-14(21-12)13-10-11(13)2/h4-7,11,13H,3,8-10H2,1-2H3,(H,19,20)/b7-5+
InChIKeyMREJKQFDCVFQSM-FNORWQNLSA-N
MW291.35 g/mol
LogP2.74
Rot. Bonds7

About 3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid

3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid (PubChem CID 61008910) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid
PubChem CID61008910
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1ccc(C2CC2C)o1
InChIInChI=1S/C16H21NO4/c1-3-17(9-8-16(19)20)15(18)7-5-12-4-6-14(21-12)13-10-11(13)2/h4-7,11,13H,3,8-10H2,1-2H3,(H,19,20)/b7-5+
InChIKeyMREJKQFDCVFQSM-FNORWQNLSA-N
XLogP2.74
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.74
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 3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid (CID 61008910) is 3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)/C=C/c1ccc(C2CC2C)o1.
What is the InChIKey of 3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is MREJKQFDCVFQSM-FNORWQNLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-17(9-8-16(19)20)15(18)7-5-12-4-6-14(21-12)13-10-11(13)2/h4-7,11,13H,3,8-10H2,1-2H3,(H,19,20)/b7-5+.
What are the key properties of 3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid?
3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 61008910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).