(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid

C15H25NO7S2 — CID 22880024

IUPAC(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)C(=O)C2
InChIInChI=1S/C15H25NO7S2/c1-14(2)10-4-6-15(14,12(17)8-10)9-25(22,23)16-11(13(18)19)5-7-24(3,20)21/h10-11,16H,4-9H2,1-3H3,(H,18,19)/t10?,11-,15?/m0/s1
InChIKeyIXNUMQIRTLKIGD-VTWZXRTESA-N
MW395.50 g/mol
LogP0.19
Rot. Bonds8

About (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid

(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid (PubChem CID 22880024) has the molecular formula C15H25NO7S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
PubChem CID22880024
Molecular FormulaC15H25NO7S2
Molecular Weight395.50 g/mol
Exact Mass395.11
IUPAC Name(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)C(=O)C2
InChIInChI=1S/C15H25NO7S2/c1-14(2)10-4-6-15(14,12(17)8-10)9-25(22,23)16-11(13(18)19)5-7-24(3,20)21/h10-11,16H,4-9H2,1-3H3,(H,18,19)/t10?,11-,15?/m0/s1
InChIKeyIXNUMQIRTLKIGD-VTWZXRTESA-N
XLogP0.19
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid with MolForge

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Related Compounds

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxopentanoic acid
CID 141007098
(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
CID 70234659
2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-methylpropanamide
CID 142632514
(2R)-2-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-methylbutanamide
CID 100909941
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]methanesulfonamide
CID 100845722
2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid
CID 98218862
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-hydroxy-1-phenylpropyl)methanesulfonamide
CID 59854274
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092755
(2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
CID 59925521
7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 158455361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid (CID 22880024) is (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid is CC1(C)C2CCC1(CS(=O)(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)C(=O)C2.
What is the InChIKey of (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid?
The InChIKey is IXNUMQIRTLKIGD-VTWZXRTESA-N. The full InChI is InChI=1S/C15H25NO7S2/c1-14(2)10-4-6-15(14,12(17)8-10)9-25(22,23)16-11(13(18)19)5-7-24(3,20)21/h10-11,16H,4-9H2,1-3H3,(H,18,19)/t10?,11-,15?/m0/s1.
What are the key properties of (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid?
(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid has a molecular weight of 395.50 g/mol, XLogP of 0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 22880024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).