methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate

C11H14FNO5S — CID 131736591

IUPACmethyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)O
InChIInChI=1S/C11H14FNO5S/c1-7(14)10(11(15)18-2)13-19(16,17)9-5-3-8(12)4-6-9/h3-7,10,13-14H,1-2H3/t7?,10-/m0/s1
InChIKeyZPKODYSAZFMDED-MHPPCMCBSA-N
MW291.30 g/mol
LogP0.03
Rot. Bonds5

About methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate

methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 131736591) has the molecular formula C11H14FNO5S and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID131736591
Molecular FormulaC11H14FNO5S
Molecular Weight291.30 g/mol
Exact Mass291.06
IUPAC Namemethyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)O
InChIInChI=1S/C11H14FNO5S/c1-7(14)10(11(15)18-2)13-19(16,17)9-5-3-8(12)4-6-9/h3-7,10,13-14H,1-2H3/t7?,10-/m0/s1
InChIKeyZPKODYSAZFMDED-MHPPCMCBSA-N
XLogP0.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 131736591) is methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)O.
What is the InChIKey of methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is ZPKODYSAZFMDED-MHPPCMCBSA-N. The full InChI is InChI=1S/C11H14FNO5S/c1-7(14)10(11(15)18-2)13-19(16,17)9-5-3-8(12)4-6-9/h3-7,10,13-14H,1-2H3/t7?,10-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate?
methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 291.30 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 131736591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).