3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid

C15H14N2O6 — CID 5348038

IUPAC3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIInChI=1S/C15H14N2O6/c18-13(19)5-6-16-14(20)11(9-10-3-1-7-22-10)17-15(21)12-4-2-8-23-12/h1-4,7-9H,5-6H2,(H,16,20)(H,17,21)(H,18,19)/b11-9+
InChIKeyLQYBBCQUTUGQDR-PKNBQFBNSA-N
MW318.28 g/mol
LogP1.23
Rot. Bonds7

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

3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 5348038) has the molecular formula C15H14N2O6 and a molecular weight of 318.28 g/mol. Its IUPAC name is 3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID5348038
Molecular FormulaC15H14N2O6
Molecular Weight318.28 g/mol
Exact Mass318.09
IUPAC Name3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIInChI=1S/C15H14N2O6/c18-13(19)5-6-16-14(20)11(9-10-3-1-7-22-10)17-15(21)12-4-2-8-23-12/h1-4,7-9H,5-6H2,(H,16,20)(H,17,21)(H,18,19)/b11-9+
InChIKeyLQYBBCQUTUGQDR-PKNBQFBNSA-N
XLogP1.23
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid (CID 5348038) is 3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid is O=C(O)CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1.
What is the InChIKey of 3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is LQYBBCQUTUGQDR-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H14N2O6/c18-13(19)5-6-16-14(20)11(9-10-3-1-7-22-10)17-15(21)12-4-2-8-23-12/h1-4,7-9H,5-6H2,(H,16,20)(H,17,21)(H,18,19)/b11-9+.
What are the key properties of 3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 318.28 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 5348038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).