tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C21H33NO7S — CID 10718113

IUPACtert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)OC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO7S/c1-15-8-11-17(12-9-15)30(25,26)27-14-16(22-19(24)29-21(5,6)7)10-13-18(23)28-20(2,3)4/h8-9,11-12,16H,10,13-14H2,1-7H3,(H,22,24)/t16-/m0/s1
InChIKeySVAOIUSLIQZGRE-INIZCTEOSA-N
MW443.56 g/mol
LogP3.72
Rot. Bonds8

About tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 10718113) has the molecular formula C21H33NO7S and a molecular weight of 443.56 g/mol. Its IUPAC name is tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID10718113
Molecular FormulaC21H33NO7S
Molecular Weight443.56 g/mol
Exact Mass443.20
IUPAC Nametert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)OC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO7S/c1-15-8-11-17(12-9-15)30(25,26)27-14-16(22-19(24)29-21(5,6)7)10-13-18(23)28-20(2,3)4/h8-9,11-12,16H,10,13-14H2,1-7H3,(H,22,24)/t16-/m0/s1
InChIKeySVAOIUSLIQZGRE-INIZCTEOSA-N
XLogP3.72
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate 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

methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
ethyl (4R)-5-(4-methylphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 126640109
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
[(2R)-2-hydroxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl] 4-methylbenzenesulfonate
CID 87352475
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate
CID 42631465
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
dimethyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 87532215
3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate
CID 166748027

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 10718113) is tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is Cc1ccc(S(=O)(=O)OC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is SVAOIUSLIQZGRE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33NO7S/c1-15-8-11-17(12-9-15)30(25,26)27-14-16(22-19(24)29-21(5,6)7)10-13-18(23)28-20(2,3)4/h8-9,11-12,16H,10,13-14H2,1-7H3,(H,22,24)/t16-/m0/s1.
What are the key properties of tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 443.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 10718113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).