2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate

C23H37NO5S — CID 54341232

IUPAC2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate
SMILESCCCCCCCCCCCCSc1ccc(C(=O)CC(=O)OCCNC(C)=O)o1
InChIInChI=1S/C23H37NO5S/c1-3-4-5-6-7-8-9-10-11-12-17-30-23-14-13-21(29-23)20(26)18-22(27)28-16-15-24-19(2)25/h13-14H,3-12,15-18H2,1-2H3,(H,24,25)
InChIKeyTZCBCKVOVGILHQ-UHFFFAOYSA-N
MW439.62 g/mol
LogP5.54
Rot. Bonds18

About 2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate

2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate (PubChem CID 54341232) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is 2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Name2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate
PubChem CID54341232
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Name2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate
SMILESCCCCCCCCCCCCSc1ccc(C(=O)CC(=O)OCCNC(C)=O)o1
InChIInChI=1S/C23H37NO5S/c1-3-4-5-6-7-8-9-10-11-12-17-30-23-14-13-21(29-23)20(26)18-22(27)28-16-15-24-19(2)25/h13-14H,3-12,15-18H2,1-2H3,(H,24,25)
InChIKeyTZCBCKVOVGILHQ-UHFFFAOYSA-N
XLogP5.54
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid
CID 21488771
5-decylsulfanylfuran-2-carboxylic acid
CID 21327068
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one
CID 22154490
2-acetamidoethyl propanoate
CID 54208768
dodecyl 6-acetamidohexanoate
CID 21259378
2-acetamidoethyl 2-phenylacetate
CID 139889118
ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate
CID 54273213
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
N-hexylacetamide
CID 24129
N-nonadecylacetamide
CID 54574805
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate?
The IUPAC name of 2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate (CID 54341232) is 2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate.
What is the SMILES notation for 2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate?
The canonical SMILES for 2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate is CCCCCCCCCCCCSc1ccc(C(=O)CC(=O)OCCNC(C)=O)o1.
What is the InChIKey of 2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate?
The InChIKey is TZCBCKVOVGILHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-3-4-5-6-7-8-9-10-11-12-17-30-23-14-13-21(29-23)20(26)18-22(27)28-16-15-24-19(2)25/h13-14H,3-12,15-18H2,1-2H3,(H,24,25).
What are the key properties of 2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate?
2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate has a molecular weight of 439.62 g/mol, XLogP of 5.54, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate is sourced from PubChem (CID 54341232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).