benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid

C23H26N2O6S2 — CID 158773003

IUPACbenzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1C(=O)N2CC3(CC(C(=O)OCc4ccccc4)C3)S[C@H]12
InChIInChI=1S/C16H18N2O3S.C7H8O3S/c17-12-13(19)18-9-16(22-14(12)18)6-11(7-16)15(20)21-8-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,11-12,14H,6-9,17H2;2-5H,1H3,(H,8,9,10)/t11?,12?,14-,16?;/m1./s1
InChIKeyIQCOVRKJCPMHQS-AQYHENGSSA-N
MW490.60 g/mol
LogP2.36
Rot. Bonds4

About benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid

benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 158773003) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid
PubChem CID158773003
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC Namebenzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1C(=O)N2CC3(CC(C(=O)OCc4ccccc4)C3)S[C@H]12
InChIInChI=1S/C16H18N2O3S.C7H8O3S/c17-12-13(19)18-9-16(22-14(12)18)6-11(7-16)15(20)21-8-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,11-12,14H,6-9,17H2;2-5H,1H3,(H,8,9,10)/t11?,12?,14-,16?;/m1./s1
InChIKeyIQCOVRKJCPMHQS-AQYHENGSSA-N
XLogP2.36
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
CID 22790809
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid
CID 138393666
benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate
CID 70605997
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3S,6R,7R)-7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 86734113
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
benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
CID 169444963
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 88783843
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate
CID 173424976
(5S)-6-amino-1'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid;bis(4-methylbenzenesulfonic acid)
CID 88770313

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid (CID 158773003) is benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC1C(=O)N2CC3(CC(C(=O)OCc4ccccc4)C3)S[C@H]12.
What is the InChIKey of benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is IQCOVRKJCPMHQS-AQYHENGSSA-N. The full InChI is InChI=1S/C16H18N2O3S.C7H8O3S/c17-12-13(19)18-9-16(22-14(12)18)6-11(7-16)15(20)21-8-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,11-12,14H,6-9,17H2;2-5H,1H3,(H,8,9,10)/t11?,12?,14-,16?;/m1./s1.
What are the key properties of benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid?
benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 490.60 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 158773003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).