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

C15H25NO5S2 — CID 67694653

IUPAC(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)O
InChIInChI=1S/C15H25NO5S2/c1-14(2)10-4-6-15(14,12(17)8-10)9-23(20,21)16-11(13(18)19)5-7-22-3/h10-11,16H,4-9H2,1-3H3,(H,18,19)/t10?,11-,15?/m0/s1
InChIKeyFKIUXPVSLZESDD-VTWZXRTESA-N
MW363.50 g/mol
LogP1.51
Rot. Bonds8

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

(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 67694653) has the molecular formula C15H25NO5S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID67694653
Molecular FormulaC15H25NO5S2
Molecular Weight363.50 g/mol
Exact Mass363.12
IUPAC Name(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)O
InChIInChI=1S/C15H25NO5S2/c1-14(2)10-4-6-15(14,12(17)8-10)9-23(20,21)16-11(13(18)19)5-7-22-3/h10-11,16H,4-9H2,1-3H3,(H,18,19)/t10?,11-,15?/m0/s1
InChIKeyFKIUXPVSLZESDD-VTWZXRTESA-N
XLogP1.51
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid (CID 67694653) is (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is FKIUXPVSLZESDD-VTWZXRTESA-N. The full InChI is InChI=1S/C15H25NO5S2/c1-14(2)10-4-6-15(14,12(17)8-10)9-23(20,21)16-11(13(18)19)5-7-22-3/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-methylsulfanylbutanoic acid?
(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 363.50 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylsulfanylbutanoic acid is sourced from PubChem (CID 67694653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).