2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid

C12H21NO4S — CID 64583533

IUPAC2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid
SMILESCC(=O)NC(CS(=O)C1CCCC(C)C1)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-8-4-3-5-10(6-8)18(17)7-11(12(15)16)13-9(2)14/h8,10-11H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQKDQRBRBBAXXKQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.90
Rot. Bonds5

About 2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid

2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid (PubChem CID 64583533) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid
PubChem CID64583533
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid
SMILESCC(=O)NC(CS(=O)C1CCCC(C)C1)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-8-4-3-5-10(6-8)18(17)7-11(12(15)16)13-9(2)14/h8,10-11H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQKDQRBRBBAXXKQ-UHFFFAOYSA-N
XLogP0.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid?
The IUPAC name of 2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid (CID 64583533) is 2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid is CC(=O)NC(CS(=O)C1CCCC(C)C1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid?
The InChIKey is QKDQRBRBBAXXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-8-4-3-5-10(6-8)18(17)7-11(12(15)16)13-9(2)14/h8,10-11H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid?
2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid has a molecular weight of 275.37 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid is sourced from PubChem (CID 64583533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).