2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C17H18N2O6S — CID 11838941

IUPAC2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-26-9-6-12(17(22)23)18-15(20)13(10-11-4-2-7-24-11)19-16(21)14-5-3-8-25-14/h2-5,7-8,10,12H,6,9H2,1H3,(H,18,20)(H,19,21)(H,22,23)/b13-10-
InChIKeyWRIALLUIJNBLIE-RAXLEYEMSA-N
MW378.41 g/mol
LogP1.97
Rot. Bonds9

About 2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 11838941) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID11838941
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-26-9-6-12(17(22)23)18-15(20)13(10-11-4-2-7-24-11)19-16(21)14-5-3-8-25-14/h2-5,7-8,10,12H,6,9H2,1H3,(H,18,20)(H,19,21)(H,22,23)/b13-10-
InChIKeyWRIALLUIJNBLIE-RAXLEYEMSA-N
XLogP1.97
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 11838941) is 2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WRIALLUIJNBLIE-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-26-9-6-12(17(22)23)18-15(20)13(10-11-4-2-7-24-11)19-16(21)14-5-3-8-25-14/h2-5,7-8,10,12H,6,9H2,1H3,(H,18,20)(H,19,21)(H,22,23)/b13-10-.
What are the key properties of 2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 378.41 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-(furan-2-carbonylamino)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 11838941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).