(2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide

C25H25F3N2O3S — CID 25016973

IUPAC(2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide
SMILESCN(C(=O)[C@@](C)(N)CO)c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N2O3S/c1-24(29,16-31)23(32)30(2)18-11-12-22(21(13-18)25(26,27)28)34-20-10-6-9-19(14-20)33-15-17-7-4-3-5-8-17/h3-14,31H,15-16,29H2,1-2H3/t24-/m0/s1
InChIKeyVLXQHJAIVGFRDS-DEOSSOPVSA-N
MW490.55 g/mol
LogP5.11
Rot. Bonds8

About (2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide

(2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 25016973) has the molecular formula C25H25F3N2O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide
PubChem CID25016973
Molecular FormulaC25H25F3N2O3S
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC Name(2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide
SMILESCN(C(=O)[C@@](C)(N)CO)c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N2O3S/c1-24(29,16-31)23(32)30(2)18-11-12-22(21(13-18)25(26,27)28)34-20-10-6-9-19(14-20)33-15-17-7-4-3-5-8-17/h3-14,31H,15-16,29H2,1-2H3/t24-/m0/s1
InChIKeyVLXQHJAIVGFRDS-DEOSSOPVSA-N
XLogP5.11
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide (CID 25016973) is (2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide is CN(C(=O)[C@@](C)(N)CO)c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VLXQHJAIVGFRDS-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25F3N2O3S/c1-24(29,16-31)23(32)30(2)18-11-12-22(21(13-18)25(26,27)28)34-20-10-6-9-19(14-20)33-15-17-7-4-3-5-8-17/h3-14,31H,15-16,29H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 490.55 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 25016973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).