methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate

C12H16ClFN2O4S — CID 86629837

IUPACmethyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate
SMILESCOC(=O)[C@@H](CCCN)NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O4S/c1-20-12(17)10(3-2-6-15)16-21(18,19)11-5-4-8(14)7-9(11)13/h4-5,7,10,16H,2-3,6,15H2,1H3/t10-/m1/s1
InChIKeyWVIUIKGKQVXDCB-SNVBAGLBSA-N
MW338.79 g/mol
LogP1.04
Rot. Bonds7

About methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate

methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate (PubChem CID 86629837) has the molecular formula C12H16ClFN2O4S and a molecular weight of 338.79 g/mol. Its IUPAC name is methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate
PubChem CID86629837
Molecular FormulaC12H16ClFN2O4S
Molecular Weight338.79 g/mol
Exact Mass338.05
IUPAC Namemethyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate
SMILESCOC(=O)[C@@H](CCCN)NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O4S/c1-20-12(17)10(3-2-6-15)16-21(18,19)11-5-4-8(14)7-9(11)13/h4-5,7,10,16H,2-3,6,15H2,1H3/t10-/m1/s1
InChIKeyWVIUIKGKQVXDCB-SNVBAGLBSA-N
XLogP1.04
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate?
The IUPAC name of methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate (CID 86629837) is methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate.
What is the SMILES notation for methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate?
The canonical SMILES for methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate is COC(=O)[C@@H](CCCN)NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate?
The InChIKey is WVIUIKGKQVXDCB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClFN2O4S/c1-20-12(17)10(3-2-6-15)16-21(18,19)11-5-4-8(14)7-9(11)13/h4-5,7,10,16H,2-3,6,15H2,1H3/t10-/m1/s1.
What are the key properties of methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate?
methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate has a molecular weight of 338.79 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 86629837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).