(1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C20H25NO9S — CID 89203492

IUPAC(1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)cc1
InChIInChI=1S/C20H25NO9S/c1-10-5-7-11(8-6-10)31(27,28)30-12-9-20(17(24)25,15-13(12)14(15)16(22)23)21-18(26)29-19(2,3)4/h5-8,12-15H,9H2,1-4H3,(H,21,26)(H,22,23)(H,24,25)/t12-,13-,14-,15-,20-/m0/s1
InChIKeyRDYQGCPUUJCECL-SLARRSDRSA-N
MW455.49 g/mol
LogP1.77
Rot. Bonds6

About (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 89203492) has the molecular formula C20H25NO9S and a molecular weight of 455.49 g/mol. Its IUPAC name is (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID89203492
Molecular FormulaC20H25NO9S
Molecular Weight455.49 g/mol
Exact Mass455.13
IUPAC Name(1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)cc1
InChIInChI=1S/C20H25NO9S/c1-10-5-7-11(8-6-10)31(27,28)30-12-9-20(17(24)25,15-13(12)14(15)16(22)23)21-18(26)29-19(2,3)4/h5-8,12-15H,9H2,1-4H3,(H,21,26)(H,22,23)(H,24,25)/t12-,13-,14-,15-,20-/m0/s1
InChIKeyRDYQGCPUUJCECL-SLARRSDRSA-N
XLogP1.77
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 15479120
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 22133225
dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium
CID 70050915
ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 89304658
(1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 67237769
(1R,2S,4R,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 71029046
6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid
CID 89158731
(1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 69258597
1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylic acid
CID 23182235
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 89203492) is (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is Cc1ccc(S(=O)(=O)O[C@H]2C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)cc1.
What is the InChIKey of (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is RDYQGCPUUJCECL-SLARRSDRSA-N. The full InChI is InChI=1S/C20H25NO9S/c1-10-5-7-11(8-6-10)31(27,28)30-12-9-20(17(24)25,15-13(12)14(15)16(22)23)21-18(26)29-19(2,3)4/h5-8,12-15H,9H2,1-4H3,(H,21,26)(H,22,23)(H,24,25)/t12-,13-,14-,15-,20-/m0/s1.
What are the key properties of (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 455.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 89203492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).