methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C17H24ClFN2O6S — CID 86629838

IUPACmethyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CCCN)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H24ClFN2O6S/c1-17(2,3)27-16(23)21(13(6-5-9-20)15(22)26-4)28(24,25)14-8-7-11(19)10-12(14)18/h7-8,10,13H,5-6,9,20H2,1-4H3/t13-/m1/s1
InChIKeyNLTBTANHFCNWGB-CYBMUJFWSA-N
MW438.91 g/mol
LogP2.69
Rot. Bonds7

About methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 86629838) has the molecular formula C17H24ClFN2O6S and a molecular weight of 438.91 g/mol. Its IUPAC name is methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID86629838
Molecular FormulaC17H24ClFN2O6S
Molecular Weight438.91 g/mol
Exact Mass438.10
IUPAC Namemethyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CCCN)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H24ClFN2O6S/c1-17(2,3)27-16(23)21(13(6-5-9-20)15(22)26-4)28(24,25)14-8-7-11(19)10-12(14)18/h7-8,10,13H,5-6,9,20H2,1-4H3/t13-/m1/s1
InChIKeyNLTBTANHFCNWGB-CYBMUJFWSA-N
XLogP2.69
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 86629838) is methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is COC(=O)[C@@H](CCCN)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is NLTBTANHFCNWGB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24ClFN2O6S/c1-17(2,3)27-16(23)21(13(6-5-9-20)15(22)26-4)28(24,25)14-8-7-11(19)10-12(14)18/h7-8,10,13H,5-6,9,20H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 438.91 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 86629838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).