2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid

C13H23NO7S — CID 122071596

IUPAC2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid
SMILESCOC(=O)C1(CS(=O)(=O)NCC(C)(O)C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO7S/c1-12(18,10(15)16)8-14-22(19,20)9-13(11(17)21-2)6-4-3-5-7-13/h14,18H,3-9H2,1-2H3,(H,15,16)
InChIKeyGITBPQREBHQMEI-UHFFFAOYSA-N
MW337.39 g/mol
LogP-0.14
Rot. Bonds7

About 2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid

2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid (PubChem CID 122071596) has the molecular formula C13H23NO7S and a molecular weight of 337.39 g/mol. Its IUPAC name is 2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid
PubChem CID122071596
Molecular FormulaC13H23NO7S
Molecular Weight337.39 g/mol
Exact Mass337.12
IUPAC Name2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid
SMILESCOC(=O)C1(CS(=O)(=O)NCC(C)(O)C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO7S/c1-12(18,10(15)16)8-14-22(19,20)9-13(11(17)21-2)6-4-3-5-7-13/h14,18H,3-9H2,1-2H3,(H,15,16)
InChIKeyGITBPQREBHQMEI-UHFFFAOYSA-N
XLogP-0.14
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071630
3-(2-ethylbutylsulfonylamino)-2-hydroxy-2-methylpropanoic acid
CID 122071429
methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate
CID 58928118
4-(1-methoxycarbonylcyclohexyl)butanoic acid
CID 142915955
methyl 1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexane-1-carboxylate
CID 58947961
methyl 1-(iodomethyl)cyclohexane-1-carboxylate
CID 58947958
2-hydroxy-2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)propanoic acid
CID 79594626
2-hydroxy-2-methyl-3-(methylsulfamoylamino)propanoic acid
CID 114806493
4-(1-methoxycarbonylcyclopentyl)butanoic acid
CID 139435160
methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate
CID 125474845
methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 126810607
(1-methoxycarbonylcyclohexyl)methanesulfinic acid
CID 165454849

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid (CID 122071596) is 2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid is COC(=O)C1(CS(=O)(=O)NCC(C)(O)C(=O)O)CCCCC1.
What is the InChIKey of 2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid?
The InChIKey is GITBPQREBHQMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO7S/c1-12(18,10(15)16)8-14-22(19,20)9-13(11(17)21-2)6-4-3-5-7-13/h14,18H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid?
2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid has a molecular weight of 337.39 g/mol, XLogP of -0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122071596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).