2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid

C15H27NO6S — CID 120660593

IUPAC2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCOC(=O)C1CCCCC1S(=O)(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C15H27NO6S/c1-10(2)8-11(14(17)18)9-16-23(20,21)13-7-5-4-6-12(13)15(19)22-3/h10-13,16H,4-9H2,1-3H3,(H,17,18)
InChIKeyYVTOTPLXZSBPBG-UHFFFAOYSA-N
MW349.45 g/mol
LogP1.38
Rot. Bonds8

About 2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid

2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid (PubChem CID 120660593) has the molecular formula C15H27NO6S and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid
PubChem CID120660593
Molecular FormulaC15H27NO6S
Molecular Weight349.45 g/mol
Exact Mass349.16
IUPAC Name2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCOC(=O)C1CCCCC1S(=O)(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C15H27NO6S/c1-10(2)8-11(14(17)18)9-16-23(20,21)13-7-5-4-6-12(13)15(19)22-3/h10-13,16H,4-9H2,1-3H3,(H,17,18)
InChIKeyYVTOTPLXZSBPBG-UHFFFAOYSA-N
XLogP1.38
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate
CID 75455830
methyl 2-[(2-ethyl-4-hydroxybutyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103343233
methyl 2-(2,2-diethoxyethylsulfamoyl)cyclopentane-1-carboxylate
CID 103343206
methyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]cyclopentane-1-carboxylate
CID 106543941
methyl 2-(propan-2-ylsulfamoyl)cyclopentane-1-carboxylate
CID 103342116
methyl 2-(2-hydroxyethylsulfamoyl)cyclopentane-1-carboxylate
CID 103342396
methyl 2-(cyclooctylsulfamoyl)cyclopentane-1-carboxylate
CID 103342256
methyl 2-(2-cyclopropylethylsulfamoyl)cyclopentane-1-carboxylate
CID 103343145
methyl 2-(1-hydroxypropan-2-ylsulfamoyl)cyclopentane-1-carboxylate
CID 103342399
methyl 2-(dicyclopropylmethylsulfamoyl)cyclopentane-1-carboxylate
CID 103342807
methyl 2-[(1-aminocycloheptyl)methylsulfamoyl]cyclohexane-1-carboxylate
CID 120875669
2-[[[1-(cyclopentanecarbonyl)piperidin-3-yl]sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660428

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid (CID 120660593) is 2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid is COC(=O)C1CCCCC1S(=O)(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid?
The InChIKey is YVTOTPLXZSBPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6S/c1-10(2)8-11(14(17)18)9-16-23(20,21)13-7-5-4-6-12(13)15(19)22-3/h10-13,16H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid?
2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid has a molecular weight of 349.45 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120660593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).