(2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

C17H18FNO4S — CID 10665624

IUPAC(2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C17H18FNO4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyINVXSBCIDABVMG-INIZCTEOSA-N
MW351.40 g/mol
LogP2.88
Rot. Bonds6

About (2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10665624) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10665624
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name(2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C17H18FNO4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyINVXSBCIDABVMG-INIZCTEOSA-N
XLogP2.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 10665624) is (2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is INVXSBCIDABVMG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10665624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).