(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

C20H27Cl2F3N2O4S — CID 170770280

IUPAC(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(C1CCC(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C20H27Cl2F3N2O4S/c21-14-5-6-15(16(22)11-14)12-1-3-13(4-2-12)19(30,20(23,24)25)8-10-32(27,31)9-7-17(26)18(28)29/h5-6,11-13,17,27,30H,1-4,7-10,26H2,(H,28,29)/t12?,13?,17-,19?,32?/m0/s1
InChIKeyDTXBDSGPZZORET-HZRGXVDLSA-N
MW519.41 g/mol
LogP4.80
Rot. Bonds9

About (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 170770280) has the molecular formula C20H27Cl2F3N2O4S and a molecular weight of 519.41 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID170770280
Molecular FormulaC20H27Cl2F3N2O4S
Molecular Weight519.41 g/mol
Exact Mass518.10
IUPAC Name(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(C1CCC(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C20H27Cl2F3N2O4S/c21-14-5-6-15(16(22)11-14)12-1-3-13(4-2-12)19(30,20(23,24)25)8-10-32(27,31)9-7-17(26)18(28)29/h5-6,11-13,17,27,30H,1-4,7-10,26H2,(H,28,29)/t12?,13?,17-,19?,32?/m0/s1
InChIKeyDTXBDSGPZZORET-HZRGXVDLSA-N
XLogP4.80
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 170770280) is (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(C1CCC(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is DTXBDSGPZZORET-HZRGXVDLSA-N. The full InChI is InChI=1S/C20H27Cl2F3N2O4S/c21-14-5-6-15(16(22)11-14)12-1-3-13(4-2-12)19(30,20(23,24)25)8-10-32(27,31)9-7-17(26)18(28)29/h5-6,11-13,17,27,30H,1-4,7-10,26H2,(H,28,29)/t12?,13?,17-,19?,32?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 519.41 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)cyclohexyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170770280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).