2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid

C19H25NO5S — CID 162283213

IUPAC2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
SMILESO=C(O)CSCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccco1
InChIInChI=1S/C19H25NO5S/c21-16(13-17-6-4-11-25-17)9-8-15-5-3-7-18(22)20(15)10-1-2-12-26-14-19(23)24/h1-2,4,6,8-9,11,15-16,21H,3,5,7,10,12-14H2,(H,23,24)/t15-,16?/m1/s1
InChIKeyCJZWYDNIYNPGCJ-AAFJCEBUSA-N
MW379.48 g/mol
LogP2.49
Rot. Bonds10

About 2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid

2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid (PubChem CID 162283213) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
PubChem CID162283213
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
SMILESO=C(O)CSCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccco1
InChIInChI=1S/C19H25NO5S/c21-16(13-17-6-4-11-25-17)9-8-15-5-3-7-18(22)20(15)10-1-2-12-26-14-19(23)24/h1-2,4,6,8-9,11,15-16,21H,3,5,7,10,12-14H2,(H,23,24)/t15-,16?/m1/s1
InChIKeyCJZWYDNIYNPGCJ-AAFJCEBUSA-N
XLogP2.49
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid (CID 162283213) is 2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid is O=C(O)CSCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccco1.
What is the InChIKey of 2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid?
The InChIKey is CJZWYDNIYNPGCJ-AAFJCEBUSA-N. The full InChI is InChI=1S/C19H25NO5S/c21-16(13-17-6-4-11-25-17)9-8-15-5-3-7-18(22)20(15)10-1-2-12-26-14-19(23)24/h1-2,4,6,8-9,11,15-16,21H,3,5,7,10,12-14H2,(H,23,24)/t15-,16?/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid?
2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid has a molecular weight of 379.48 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid is sourced from PubChem (CID 162283213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).