ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C28H45NO9S — CID 58298646

IUPACditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCc1cccc(S(=O)(=O)OCCCC(CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H45NO9S/c1-19-13-11-15-21(17-19)39(33,34)35-16-12-14-20(23(30)36-26(2,3)4)18-22(24(31)37-27(5,6)7)29-25(32)38-28(8,9)10/h11,13,15,17,20,22H,12,14,16,18H2,1-10H3,(H,29,32)
InChIKeyGRSIEHAULGLEEC-UHFFFAOYSA-N
MW571.73 g/mol
LogP5.06
Rot. Bonds11

About ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 58298646) has the molecular formula C28H45NO9S and a molecular weight of 571.73 g/mol. Its IUPAC name is ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID58298646
Molecular FormulaC28H45NO9S
Molecular Weight571.73 g/mol
Exact Mass571.28
IUPAC Nameditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCc1cccc(S(=O)(=O)OCCCC(CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H45NO9S/c1-19-13-11-15-21(17-19)39(33,34)35-16-12-14-20(23(30)36-26(2,3)4)18-22(24(31)37-27(5,6)7)29-25(32)38-28(8,9)10/h11,13,15,17,20,22H,12,14,16,18H2,1-10H3,(H,29,32)
InChIKeyGRSIEHAULGLEEC-UHFFFAOYSA-N
XLogP5.06
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 58298646) is ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is Cc1cccc(S(=O)(=O)OCCCC(CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is GRSIEHAULGLEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO9S/c1-19-13-11-15-21(17-19)39(33,34)35-16-12-14-20(23(30)36-26(2,3)4)18-22(24(31)37-27(5,6)7)29-25(32)38-28(8,9)10/h11,13,15,17,20,22H,12,14,16,18H2,1-10H3,(H,29,32).
What are the key properties of ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 571.73 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 58298646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).