2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid

C20H33NO5S — CID 176791439

IUPAC2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid
SMILESCC(C)C(=O)CSC(CC(=O)NCC1CCC(C(=O)C(C)C)CC1)C(=O)O
InChIInChI=1S/C20H33NO5S/c1-12(2)16(22)11-27-17(20(25)26)9-18(23)21-10-14-5-7-15(8-6-14)19(24)13(3)4/h12-15,17H,5-11H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyWIMYMFXUBCOIDG-UHFFFAOYSA-N
MW399.55 g/mol
LogP2.94
Rot. Bonds11

About 2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid

2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid (PubChem CID 176791439) has the molecular formula C20H33NO5S and a molecular weight of 399.55 g/mol. Its IUPAC name is 2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid
PubChem CID176791439
Molecular FormulaC20H33NO5S
Molecular Weight399.55 g/mol
Exact Mass399.21
IUPAC Name2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid
SMILESCC(C)C(=O)CSC(CC(=O)NCC1CCC(C(=O)C(C)C)CC1)C(=O)O
InChIInChI=1S/C20H33NO5S/c1-12(2)16(22)11-27-17(20(25)26)9-18(23)21-10-14-5-7-15(8-6-14)19(24)13(3)4/h12-15,17H,5-11H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyWIMYMFXUBCOIDG-UHFFFAOYSA-N
XLogP2.94
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid (CID 176791439) is 2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid is CC(C)C(=O)CSC(CC(=O)NCC1CCC(C(=O)C(C)C)CC1)C(=O)O.
What is the InChIKey of 2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
The InChIKey is WIMYMFXUBCOIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5S/c1-12(2)16(22)11-27-17(20(25)26)9-18(23)21-10-14-5-7-15(8-6-14)19(24)13(3)4/h12-15,17H,5-11H2,1-4H3,(H,21,23)(H,25,26).
What are the key properties of 2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid?
2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid has a molecular weight of 399.55 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 176791439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).