(2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid

C20H21F3N2O6S2 — CID 176903888

IUPAC(2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid
SMILESN[C@@H](CC=NS(=O)(=O)CCC(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H21F3N2O6S2/c21-20(22,23)17(11-13-32(28,29)25-12-10-18(24)19(26)27)14-6-8-16(9-7-14)33(30,31)15-4-2-1-3-5-15/h1-9,12,17-18H,10-11,13,24H2,(H,26,27)/t17?,18-/m0/s1
InChIKeyAUFGHJBGGXCBHA-ZVAWYAOSSA-N
MW506.52 g/mol
LogP2.76
Rot. Bonds10

About (2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid

(2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid (PubChem CID 176903888) has the molecular formula C20H21F3N2O6S2 and a molecular weight of 506.52 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid
PubChem CID176903888
Molecular FormulaC20H21F3N2O6S2
Molecular Weight506.52 g/mol
Exact Mass506.08
IUPAC Name(2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid
SMILESN[C@@H](CC=NS(=O)(=O)CCC(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H21F3N2O6S2/c21-20(22,23)17(11-13-32(28,29)25-12-10-18(24)19(26)27)14-6-8-16(9-7-14)33(30,31)15-4-2-1-3-5-15/h1-9,12,17-18H,10-11,13,24H2,(H,26,27)/t17?,18-/m0/s1
InChIKeyAUFGHJBGGXCBHA-ZVAWYAOSSA-N
XLogP2.76
TPSA143.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid (CID 176903888) is (2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid is N[C@@H](CC=NS(=O)(=O)CCC(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid?
The InChIKey is AUFGHJBGGXCBHA-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H21F3N2O6S2/c21-20(22,23)17(11-13-32(28,29)25-12-10-18(24)19(26)27)14-6-8-16(9-7-14)33(30,31)15-4-2-1-3-5-15/h1-9,12,17-18H,10-11,13,24H2,(H,26,27)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid?
(2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid has a molecular weight of 506.52 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid is sourced from PubChem (CID 176903888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).