(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride

C13H23ClN2O5S — CID 70234659

IUPAC(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
SMILESCC1(C)C2CCC1(CS(=O)(=O)N[C@@H](CN)C(=O)O)C(=O)C2.Cl
InChIInChI=1S/C13H22N2O5S.ClH/c1-12(2)8-3-4-13(12,10(16)5-8)7-21(19,20)15-9(6-14)11(17)18;/h8-9,15H,3-7,14H2,1-2H3,(H,17,18);1H/t8?,9-,13?;/m0./s1
InChIKeyPXBRHHQWJYOLQW-ZSAALCEFSA-N
MW354.86 g/mol
LogP0.13
Rot. Bonds6

About (2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride

(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride (PubChem CID 70234659) has the molecular formula C13H23ClN2O5S and a molecular weight of 354.86 g/mol. Its IUPAC name is (2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
PubChem CID70234659
Molecular FormulaC13H23ClN2O5S
Molecular Weight354.86 g/mol
Exact Mass354.10
IUPAC Name(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
SMILESCC1(C)C2CCC1(CS(=O)(=O)N[C@@H](CN)C(=O)O)C(=O)C2.Cl
InChIInChI=1S/C13H22N2O5S.ClH/c1-12(2)8-3-4-13(12,10(16)5-8)7-21(19,20)15-9(6-14)11(17)18;/h8-9,15H,3-7,14H2,1-2H3,(H,17,18);1H/t8?,9-,13?;/m0./s1
InChIKeyPXBRHHQWJYOLQW-ZSAALCEFSA-N
XLogP0.13
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride?
The IUPAC name of (2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride (CID 70234659) is (2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride is CC1(C)C2CCC1(CS(=O)(=O)N[C@@H](CN)C(=O)O)C(=O)C2.Cl.
What is the InChIKey of (2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride?
The InChIKey is PXBRHHQWJYOLQW-ZSAALCEFSA-N. The full InChI is InChI=1S/C13H22N2O5S.ClH/c1-12(2)8-3-4-13(12,10(16)5-8)7-21(19,20)15-9(6-14)11(17)18;/h8-9,15H,3-7,14H2,1-2H3,(H,17,18);1H/t8?,9-,13?;/m0./s1.
What are the key properties of (2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride?
(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride has a molecular weight of 354.86 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 70234659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).