diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C26H39BrClNO11S — CID 140905899

IUPACdiethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CC[C@H](OS(C)(=O)=O)c1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C26H39BrClNO11S/c1-8-36-22(30)26(23(31)37-9-2,29-24(32)39-25(3,4)5)12-11-20(40-41(7,33)34)17-15-21(19(28)16-18(17)27)38-14-10-13-35-6/h15-16,20H,8-14H2,1-7H3,(H,29,32)/t20-/m0/s1
InChIKeyOUZBGULUSYNQPG-FQEVSTJZSA-N
MW689.02 g/mol
LogP4.70
Rot. Bonds16

About diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 140905899) has the molecular formula C26H39BrClNO11S and a molecular weight of 689.02 g/mol. Its IUPAC name is diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID140905899
Molecular FormulaC26H39BrClNO11S
Molecular Weight689.02 g/mol
Exact Mass687.11
IUPAC Namediethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CC[C@H](OS(C)(=O)=O)c1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C26H39BrClNO11S/c1-8-36-22(30)26(23(31)37-9-2,29-24(32)39-25(3,4)5)12-11-20(40-41(7,33)34)17-15-21(19(28)16-18(17)27)38-14-10-13-35-6/h15-16,20H,8-14H2,1-7H3,(H,29,32)/t20-/m0/s1
InChIKeyOUZBGULUSYNQPG-FQEVSTJZSA-N
XLogP4.70
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.02
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 140905899) is diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CC[C@H](OS(C)(=O)=O)c1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is OUZBGULUSYNQPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H39BrClNO11S/c1-8-36-22(30)26(23(31)37-9-2,29-24(32)39-25(3,4)5)12-11-20(40-41(7,33)34)17-15-21(19(28)16-18(17)27)38-14-10-13-35-6/h15-16,20H,8-14H2,1-7H3,(H,29,32)/t20-/m0/s1.
What are the key properties of diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 689.02 g/mol, XLogP of 4.70, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 140905899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).