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

C23H35NO7S — CID 54393737

IUPACmethyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@](CCC1CCCCC1)(NC(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H35NO7S/c1-17-11-13-19(14-12-17)32(27,28)31-23(20(25)29-5,24-21(26)30-22(2,3)4)16-15-18-9-7-6-8-10-18/h11-14,18H,6-10,15-16H2,1-5H3,(H,24,26)/t23-/m1/s1
InChIKeyVILXEDYGYPRIRQ-HSZRJFAPSA-N
MW469.60 g/mol
LogP4.45
Rot. Bonds8

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

methyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 54393737) has the molecular formula C23H35NO7S and a molecular weight of 469.60 g/mol. Its IUPAC name is methyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID54393737
Molecular FormulaC23H35NO7S
Molecular Weight469.60 g/mol
Exact Mass469.21
IUPAC Namemethyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@](CCC1CCCCC1)(NC(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H35NO7S/c1-17-11-13-19(14-12-17)32(27,28)31-23(20(25)29-5,24-21(26)30-22(2,3)4)16-15-18-9-7-6-8-10-18/h11-14,18H,6-10,15-16H2,1-5H3,(H,24,26)/t23-/m1/s1
InChIKeyVILXEDYGYPRIRQ-HSZRJFAPSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

Tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178337322
Boc-bAla(2R-OTos,3S-CH2cHex)-OMe
CID 22858521
methyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 53842436
ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54502847
Methyl 3-[4-[4-(4-methylphenyl)sulfonyloxybutyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 88124292
4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid
CID 89039748
Diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 90219303
Methyl 2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 140458939
Dimethyl 2-[4-(4-methylphenyl)sulfonyloxybutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 141209366
(4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 175747543
methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate
CID 178110572
ditert-butyl (2R,6S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 179067073

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 54393737) is methyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@](CCC1CCCCC1)(NC(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is VILXEDYGYPRIRQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H35NO7S/c1-17-11-13-19(14-12-17)32(27,28)31-23(20(25)29-5,24-21(26)30-22(2,3)4)16-15-18-9-7-6-8-10-18/h11-14,18H,6-10,15-16H2,1-5H3,(H,24,26)/t23-/m1/s1.
What are the key properties of methyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 469.60 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 54393737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).