(2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid

C18H17Cl2F3N2O5S2 — CID 176903953

IUPAC(2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid
SMILESN[C@@H](CC=NS(=O)(=O)CCC(O)(c1cc(-c2ccc(Cl)cc2Cl)cs1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H17Cl2F3N2O5S2/c19-11-1-2-12(13(20)8-11)10-7-15(31-9-10)17(28,18(21,22)23)4-6-32(29,30)25-5-3-14(24)16(26)27/h1-2,5,7-9,14,28H,3-4,6,24H2,(H,26,27)/t14-,17?/m0/s1
InChIKeyUAJDLBXAGYEDHH-MBIQTGHCSA-N
MW533.38 g/mol
LogP4.06
Rot. Bonds9

About (2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid

(2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid (PubChem CID 176903953) has the molecular formula C18H17Cl2F3N2O5S2 and a molecular weight of 533.38 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid
PubChem CID176903953
Molecular FormulaC18H17Cl2F3N2O5S2
Molecular Weight533.38 g/mol
Exact Mass531.99
IUPAC Name(2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid
SMILESN[C@@H](CC=NS(=O)(=O)CCC(O)(c1cc(-c2ccc(Cl)cc2Cl)cs1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H17Cl2F3N2O5S2/c19-11-1-2-12(13(20)8-11)10-7-15(31-9-10)17(28,18(21,22)23)4-6-32(29,30)25-5-3-14(24)16(26)27/h1-2,5,7-9,14,28H,3-4,6,24H2,(H,26,27)/t14-,17?/m0/s1
InChIKeyUAJDLBXAGYEDHH-MBIQTGHCSA-N
XLogP4.06
TPSA130.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.38
LogP ≤ 54.06
H-Bond Donors ≤ 53
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-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid (CID 176903953) is (2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid is N[C@@H](CC=NS(=O)(=O)CCC(O)(c1cc(-c2ccc(Cl)cc2Cl)cs1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid?
The InChIKey is UAJDLBXAGYEDHH-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H17Cl2F3N2O5S2/c19-11-1-2-12(13(20)8-11)10-7-15(31-9-10)17(28,18(21,22)23)4-6-32(29,30)25-5-3-14(24)16(26)27/h1-2,5,7-9,14,28H,3-4,6,24H2,(H,26,27)/t14-,17?/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid?
(2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid has a molecular weight of 533.38 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-[4-(2,4-dichlorophenyl)thiophen-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonyliminobutanoic acid is sourced from PubChem (CID 176903953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).