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

C25H37BrClNO9 — CID 135296913

IUPACdiethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CC[C@H](O)c1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C25H37BrClNO9/c1-7-34-21(30)25(22(31)35-8-2,28-23(32)37-24(3,4)5)11-10-19(29)16-14-20(18(27)15-17(16)26)36-13-9-12-33-6/h14-15,19,29H,7-13H2,1-6H3,(H,28,32)/t19-/m0/s1
InChIKeySVBOBDKIELEXMV-IBGZPJMESA-N
MW610.93 g/mol
LogP4.72
Rot. Bonds14

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

diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 135296913) has the molecular formula C25H37BrClNO9 and a molecular weight of 610.93 g/mol. Its IUPAC name is diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID135296913
Molecular FormulaC25H37BrClNO9
Molecular Weight610.93 g/mol
Exact Mass609.13
IUPAC Namediethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CC[C@H](O)c1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C25H37BrClNO9/c1-7-34-21(30)25(22(31)35-8-2,28-23(32)37-24(3,4)5)11-10-19(29)16-14-20(18(27)15-17(16)26)36-13-9-12-33-6/h14-15,19,29H,7-13H2,1-6H3,(H,28,32)/t19-/m0/s1
InChIKeySVBOBDKIELEXMV-IBGZPJMESA-N
XLogP4.72
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
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': 'beta-keto/anhydride', '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-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 135296913) is diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-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-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CC[C@H](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-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is SVBOBDKIELEXMV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H37BrClNO9/c1-7-34-21(30)25(22(31)35-8-2,28-23(32)37-24(3,4)5)11-10-19(29)16-14-20(18(27)15-17(16)26)36-13-9-12-33-6/h14-15,19,29H,7-13H2,1-6H3,(H,28,32)/t19-/m0/s1.
What are the key properties of diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
diethyl 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 610.93 g/mol, XLogP of 4.72, 14 rotatable bonds, 2 hydrogen bond donors, and 9 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-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 135296913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).