methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C17H24ClFN2O6S — CID 86629836

IUPACmethyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H24ClFN2O6S/c1-17(2,3)27-16(23)20-9-5-6-13(15(22)26-4)21-28(24,25)14-8-7-11(19)10-12(14)18/h7-8,10,13,21H,5-6,9H2,1-4H3,(H,20,23)/t13-/m1/s1
InChIKeyALLRVWWCIHIQJB-CYBMUJFWSA-N
MW438.91 g/mol
LogP2.60
Rot. Bonds8

About methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 86629836) has the molecular formula C17H24ClFN2O6S and a molecular weight of 438.91 g/mol. Its IUPAC name is methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID86629836
Molecular FormulaC17H24ClFN2O6S
Molecular Weight438.91 g/mol
Exact Mass438.10
IUPAC Namemethyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H24ClFN2O6S/c1-17(2,3)27-16(23)20-9-5-6-13(15(22)26-4)21-28(24,25)14-8-7-11(19)10-12(14)18/h7-8,10,13,21H,5-6,9H2,1-4H3,(H,20,23)/t13-/m1/s1
InChIKeyALLRVWWCIHIQJB-CYBMUJFWSA-N
XLogP2.60
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 86629836) is methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is ALLRVWWCIHIQJB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24ClFN2O6S/c1-17(2,3)27-16(23)20-9-5-6-13(15(22)26-4)21-28(24,25)14-8-7-11(19)10-12(14)18/h7-8,10,13,21H,5-6,9H2,1-4H3,(H,20,23)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 438.91 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 86629836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).