(2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid

C15H25NO5S2 — CID 67694651

IUPAC(2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid
SMILESCSCC[C@H](NS(=O)(=O)C1C(=O)C2(C)CCC1C2(C)C)C(=O)O
InChIInChI=1S/C15H25NO5S2/c1-14(2)9-5-7-15(14,3)12(17)11(9)23(20,21)16-10(13(18)19)6-8-22-4/h9-11,16H,5-8H2,1-4H3,(H,18,19)/t9?,10-,11?,15?/m0/s1
InChIKeyKDZQVBPTDWXEKD-JYWPOGKJSA-N
MW363.50 g/mol
LogP1.51
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid (PubChem CID 67694651) has the molecular formula C15H25NO5S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid
PubChem CID67694651
Molecular FormulaC15H25NO5S2
Molecular Weight363.50 g/mol
Exact Mass363.12
IUPAC Name(2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid
SMILESCSCC[C@H](NS(=O)(=O)C1C(=O)C2(C)CCC1C2(C)C)C(=O)O
InChIInChI=1S/C15H25NO5S2/c1-14(2)9-5-7-15(14,3)12(17)11(9)23(20,21)16-10(13(18)19)6-8-22-4/h9-11,16H,5-8H2,1-4H3,(H,18,19)/t9?,10-,11?,15?/m0/s1
InChIKeyKDZQVBPTDWXEKD-JYWPOGKJSA-N
XLogP1.51
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid (CID 67694651) is (2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid is CSCC[C@H](NS(=O)(=O)C1C(=O)C2(C)CCC1C2(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid?
The InChIKey is KDZQVBPTDWXEKD-JYWPOGKJSA-N. The full InChI is InChI=1S/C15H25NO5S2/c1-14(2)9-5-7-15(14,3)12(17)11(9)23(20,21)16-10(13(18)19)6-8-22-4/h9-11,16H,5-8H2,1-4H3,(H,18,19)/t9?,10-,11?,15?/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid has a molecular weight of 363.50 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 67694651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).