(2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

C20H21ClF4N2O3S — CID 174247137

IUPAC(2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(F)cc2Cl)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H21ClF4N2O3S/c21-17-11-14(22)5-6-15(17)12-1-3-13(4-2-12)16(20(23,24)25)7-9-31(27,30)10-8-18(26)19(28)29/h1-6,11,16,18,27H,7-10,26H2,(H,28,29)/t16?,18-,31?/m0/s1
InChIKeyOZLZHICJWCYMHJ-UEYHSNAGSA-N
MW480.91 g/mol
LogP5.03
Rot. Bonds9

About (2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247137) has the molecular formula C20H21ClF4N2O3S and a molecular weight of 480.91 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
PubChem CID174247137
Molecular FormulaC20H21ClF4N2O3S
Molecular Weight480.91 g/mol
Exact Mass480.09
IUPAC Name(2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(F)cc2Cl)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H21ClF4N2O3S/c21-17-11-14(22)5-6-15(17)12-1-3-13(4-2-12)16(20(23,24)25)7-9-31(27,30)10-8-18(26)19(28)29/h1-6,11,16,18,27H,7-10,26H2,(H,28,29)/t16?,18-,31?/m0/s1
InChIKeyOZLZHICJWCYMHJ-UEYHSNAGSA-N
XLogP5.03
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (CID 174247137) is (2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2ccc(F)cc2Cl)cc1)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The InChIKey is OZLZHICJWCYMHJ-UEYHSNAGSA-N. The full InChI is InChI=1S/C20H21ClF4N2O3S/c21-17-11-14(22)5-6-15(17)12-1-3-13(4-2-12)16(20(23,24)25)7-9-31(27,30)10-8-18(26)19(28)29/h1-6,11,16,18,27H,7-10,26H2,(H,28,29)/t16?,18-,31?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid has a molecular weight of 480.91 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).