butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate

C24H29Cl2F3N2O4S — CID 170770325

IUPACbutyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)OCCCC)CCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C24H29Cl2F3N2O4S/c1-2-3-12-35-22(32)21(30)10-13-36(31,34)14-11-23(33,24(27,28)29)17-6-4-16(5-7-17)19-9-8-18(25)15-20(19)26/h4-9,15,21,31,33H,2-3,10-14,30H2,1H3/t21-,23?,36?/m0/s1
InChIKeyRIASVGFVEZHSPP-GCJYQJABSA-N
MW569.47 g/mol
LogP5.91
Rot. Bonds12

About butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate

butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate (PubChem CID 170770325) has the molecular formula C24H29Cl2F3N2O4S and a molecular weight of 569.47 g/mol. Its IUPAC name is butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate.

Molecular Properties

Compound Namebutyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate
PubChem CID170770325
Molecular FormulaC24H29Cl2F3N2O4S
Molecular Weight569.47 g/mol
Exact Mass568.12
IUPAC Namebutyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)OCCCC)CCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C24H29Cl2F3N2O4S/c1-2-3-12-35-22(32)21(30)10-13-36(31,34)14-11-23(33,24(27,28)29)17-6-4-16(5-7-17)19-9-8-18(25)15-20(19)26/h4-9,15,21,31,33H,2-3,10-14,30H2,1H3/t21-,23?,36?/m0/s1
InChIKeyRIASVGFVEZHSPP-GCJYQJABSA-N
XLogP5.91
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.47
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate?
The IUPAC name of butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate (CID 170770325) is butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate.
What is the SMILES notation for butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate?
The canonical SMILES for butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate is [H]N=S(=O)(CC[C@H](N)C(=O)OCCCC)CCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate?
The InChIKey is RIASVGFVEZHSPP-GCJYQJABSA-N. The full InChI is InChI=1S/C24H29Cl2F3N2O4S/c1-2-3-12-35-22(32)21(30)10-13-36(31,34)14-11-23(33,24(27,28)29)17-6-4-16(5-7-17)19-9-8-18(25)15-20(19)26/h4-9,15,21,31,33H,2-3,10-14,30H2,1H3/t21-,23?,36?/m0/s1.
What are the key properties of butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate?
butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate has a molecular weight of 569.47 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate is sourced from PubChem (CID 170770325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).