tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C22H34N2O8S — CID 89181966

IUPACtert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCNC(=O)[C@H](C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H34N2O8S/c1-14-9-11-15(12-10-14)33(28,29)32-17(18(25)23-8)13-16(19(26)30-21(2,3)4)24-20(27)31-22(5,6)7/h9-12,16-17H,13H2,1-8H3,(H,23,25)(H,24,27)/t16-,17+/m1/s1
InChIKeyNSNWGIVFBOZIBQ-SJORKVTESA-N
MW486.59 g/mol
LogP2.44
Rot. Bonds8

About tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 89181966) has the molecular formula C22H34N2O8S and a molecular weight of 486.59 g/mol. Its IUPAC name is tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID89181966
Molecular FormulaC22H34N2O8S
Molecular Weight486.59 g/mol
Exact Mass486.20
IUPAC Nametert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCNC(=O)[C@H](C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H34N2O8S/c1-14-9-11-15(12-10-14)33(28,29)32-17(18(25)23-8)13-16(19(26)30-21(2,3)4)24-20(27)31-22(5,6)7/h9-12,16-17H,13H2,1-8H3,(H,23,25)(H,24,27)/t16-,17+/m1/s1
InChIKeyNSNWGIVFBOZIBQ-SJORKVTESA-N
XLogP2.44
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 89181979
tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 58462446
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120263
1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate
CID 118279179
phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 87394299
ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120215
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 88926913
tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279806
tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 46218804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 89181966) is tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CNC(=O)[C@H](C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is NSNWGIVFBOZIBQ-SJORKVTESA-N. The full InChI is InChI=1S/C22H34N2O8S/c1-14-9-11-15(12-10-14)33(28,29)32-17(18(25)23-8)13-16(19(26)30-21(2,3)4)24-20(27)31-22(5,6)7/h9-12,16-17H,13H2,1-8H3,(H,23,25)(H,24,27)/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 486.59 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 89181966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).