3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid

C26H50N2O4S — CID 134425707

IUPAC3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid
SMILESCC(C)CC(C(=O)NC(C)C)C(C)(C)C(C)(C)CC(C(=O)N(C)C)C(C)(C)SCCC(=O)O
InChIInChI=1S/C26H50N2O4S/c1-17(2)15-19(22(31)27-18(3)4)25(7,8)24(5,6)16-20(23(32)28(11)12)26(9,10)33-14-13-21(29)30/h17-20H,13-16H2,1-12H3,(H,27,31)(H,29,30)
InChIKeyORVZMBAYUXPNPP-UHFFFAOYSA-N
MW486.76 g/mol
LogP5.31
Rot. Bonds14

About 3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid

3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid (PubChem CID 134425707) has the molecular formula C26H50N2O4S and a molecular weight of 486.76 g/mol. Its IUPAC name is 3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid
PubChem CID134425707
Molecular FormulaC26H50N2O4S
Molecular Weight486.76 g/mol
Exact Mass486.35
IUPAC Name3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid
SMILESCC(C)CC(C(=O)NC(C)C)C(C)(C)C(C)(C)CC(C(=O)N(C)C)C(C)(C)SCCC(=O)O
InChIInChI=1S/C26H50N2O4S/c1-17(2)15-19(22(31)27-18(3)4)25(7,8)24(5,6)16-20(23(32)28(11)12)26(9,10)33-14-13-21(29)30/h17-20H,13-16H2,1-12H3,(H,27,31)(H,29,30)
InChIKeyORVZMBAYUXPNPP-UHFFFAOYSA-N
XLogP5.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.76
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid (CID 134425707) is 3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid is CC(C)CC(C(=O)NC(C)C)C(C)(C)C(C)(C)CC(C(=O)N(C)C)C(C)(C)SCCC(=O)O.
What is the InChIKey of 3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid?
The InChIKey is ORVZMBAYUXPNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O4S/c1-17(2)15-19(22(31)27-18(3)4)25(7,8)24(5,6)16-20(23(32)28(11)12)26(9,10)33-14-13-21(29)30/h17-20H,13-16H2,1-12H3,(H,27,31)(H,29,30).
What are the key properties of 3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid?
3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid has a molecular weight of 486.76 g/mol, XLogP of 5.31, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 134425707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).