(2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid

C12H21NO6S2 — CID 107775675

IUPAC(2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid
SMILESCC(=O)N[C@@H](CS(=O)C1CCCC(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C12H21NO6S2/c1-8(14)13-11(12(15)16)7-20(17)9-4-3-5-10(6-9)21(2,18)19/h9-11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t9?,10?,11-,20?/m0/s1
InChIKeyPKDUXEPUYODFAF-DAXRKDLQSA-N
MW339.44 g/mol
LogP-0.32
Rot. Bonds6

About (2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid

(2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid (PubChem CID 107775675) has the molecular formula C12H21NO6S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid
PubChem CID107775675
Molecular FormulaC12H21NO6S2
Molecular Weight339.44 g/mol
Exact Mass339.08
IUPAC Name(2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid
SMILESCC(=O)N[C@@H](CS(=O)C1CCCC(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C12H21NO6S2/c1-8(14)13-11(12(15)16)7-20(17)9-4-3-5-10(6-9)21(2,18)19/h9-11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t9?,10?,11-,20?/m0/s1
InChIKeyPKDUXEPUYODFAF-DAXRKDLQSA-N
XLogP-0.32
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(3-methylcyclohexyl)sulfinylpropanoic acid
CID 64583533
(2R)-2-acetamido-3-(oxan-3-ylsulfinyl)propanoic acid
CID 107775574
(2R)-2-acetamido-3-(oxan-4-ylsulfinyl)propanoic acid
CID 107775513
(2R)-2-amino-2-(3-methylsulfonylcyclohexyl)acetic acid
CID 106702897
2-acetamido-3-(cyclobutylmethylsulfonyl)propanoic acid
CID 107768084
(2R)-2-acetamido-3-(oxan-3-ylsulfonyl)propanoic acid
CID 107774971
2-acetamido-3-[cyclohexyl(methyl)amino]propanoic acid
CID 64581715
2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
CID 107768785
(2R)-2-acetamido-3-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 107775688
2-acetamido-3-[cyclohexyl(ethyl)amino]propanoic acid
CID 64581122
(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
CID 114000114
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid (CID 107775675) is (2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid is CC(=O)N[C@@H](CS(=O)C1CCCC(S(C)(=O)=O)C1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid?
The InChIKey is PKDUXEPUYODFAF-DAXRKDLQSA-N. The full InChI is InChI=1S/C12H21NO6S2/c1-8(14)13-11(12(15)16)7-20(17)9-4-3-5-10(6-9)21(2,18)19/h9-11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t9?,10?,11-,20?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid?
(2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid has a molecular weight of 339.44 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3-methylsulfonylcyclohexyl)sulfinylpropanoic acid is sourced from PubChem (CID 107775675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).