benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid

C23H28N2O5S3 — CID 88696856

IUPACbenzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid
SMILESC[C@@H]1C(=S)N2[C@@H]1SC(C)(C)[C@]2(N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H20N2O2S2.C7H8O3S/c1-10-12(21)18-13(10)22-15(2,3)16(18,17)14(19)20-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,13H,9,17H2,1-3H3;2-5H,1H3,(H,8,9,10)/t10-,13-,16+;/m1./s1
InChIKeyDZLNARJPAQMYJX-XWIJZFJFSA-N
MW508.69 g/mol
LogP3.76
Rot. Bonds4

About benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid

benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 88696856) has the molecular formula C23H28N2O5S3 and a molecular weight of 508.69 g/mol. Its IUPAC name is benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid
PubChem CID88696856
Molecular FormulaC23H28N2O5S3
Molecular Weight508.69 g/mol
Exact Mass508.12
IUPAC Namebenzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid
SMILESC[C@@H]1C(=S)N2[C@@H]1SC(C)(C)[C@]2(N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H20N2O2S2.C7H8O3S/c1-10-12(21)18-13(10)22-15(2,3)16(18,17)14(19)20-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,13H,9,17H2,1-3H3;2-5H,1H3,(H,8,9,10)/t10-,13-,16+;/m1./s1
InChIKeyDZLNARJPAQMYJX-XWIJZFJFSA-N
XLogP3.76
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid (CID 88696856) is benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid is C[C@@H]1C(=S)N2[C@@H]1SC(C)(C)[C@]2(N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is DZLNARJPAQMYJX-XWIJZFJFSA-N. The full InChI is InChI=1S/C16H20N2O2S2.C7H8O3S/c1-10-12(21)18-13(10)22-15(2,3)16(18,17)14(19)20-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,13H,9,17H2,1-3H3;2-5H,1H3,(H,8,9,10)/t10-,13-,16+;/m1./s1.
What are the key properties of benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid?
benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 508.69 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88696856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).