methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C23H35NO7S — CID 22858521

IUPACmethyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO7S/c1-16-11-13-18(14-12-16)32(27,28)31-20(21(25)29-5)19(15-17-9-7-6-8-10-17)24-22(26)30-23(2,3)4/h11-14,17,19-20H,6-10,15H2,1-5H3,(H,24,26)/t19-,20?/m0/s1
InChIKeyQFITWUQTBKBEGI-XJDOXCRVSA-N
MW469.60 g/mol
LogP4.11
Rot. Bonds8

About methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 22858521) has the molecular formula C23H35NO7S and a molecular weight of 469.60 g/mol. Its IUPAC name is methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID22858521
Molecular FormulaC23H35NO7S
Molecular Weight469.60 g/mol
Exact Mass469.21
IUPAC Namemethyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO7S/c1-16-11-13-18(14-12-16)32(27,28)31-20(21(25)29-5)19(15-17-9-7-6-8-10-17)24-22(26)30-23(2,3)4/h11-14,17,19-20H,6-10,15H2,1-5H3,(H,24,26)/t19-,20?/m0/s1
InChIKeyQFITWUQTBKBEGI-XJDOXCRVSA-N
XLogP4.11
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 22858521) is methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(OS(=O)(=O)c1ccc(C)cc1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is QFITWUQTBKBEGI-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H35NO7S/c1-16-11-13-18(14-12-16)32(27,28)31-20(21(25)29-5)19(15-17-9-7-6-8-10-17)24-22(26)30-23(2,3)4/h11-14,17,19-20H,6-10,15H2,1-5H3,(H,24,26)/t19-,20?/m0/s1.
What are the key properties of methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 469.60 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 22858521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).