(3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

C26H25F3N2O4S — CID 25016727

IUPAC(3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@](C)(N)CC(=O)O)c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N2O4S/c1-25(30,15-23(32)33)24(34)31(2)18-11-12-22(21(13-18)26(27,28)29)36-20-10-6-9-19(14-20)35-16-17-7-4-3-5-8-17/h3-14H,15-16,30H2,1-2H3,(H,32,33)/t25-/m0/s1
InChIKeyYXIJUWUWTXWLAX-VWLOTQADSA-N
MW518.56 g/mol
LogP5.59
Rot. Bonds9

About (3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

(3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 25016727) has the molecular formula C26H25F3N2O4S and a molecular weight of 518.56 g/mol. Its IUPAC name is (3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID25016727
Molecular FormulaC26H25F3N2O4S
Molecular Weight518.56 g/mol
Exact Mass518.15
IUPAC Name(3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@](C)(N)CC(=O)O)c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N2O4S/c1-25(30,15-23(32)33)24(34)31(2)18-11-12-22(21(13-18)26(27,28)29)36-20-10-6-9-19(14-20)35-16-17-7-4-3-5-8-17/h3-14H,15-16,30H2,1-2H3,(H,32,33)/t25-/m0/s1
InChIKeyYXIJUWUWTXWLAX-VWLOTQADSA-N
XLogP5.59
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 25016727) is (3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is CN(C(=O)[C@@](C)(N)CC(=O)O)c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is YXIJUWUWTXWLAX-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F3N2O4S/c1-25(30,15-23(32)33)24(34)31(2)18-11-12-22(21(13-18)26(27,28)29)36-20-10-6-9-19(14-20)35-16-17-7-4-3-5-8-17/h3-14H,15-16,30H2,1-2H3,(H,32,33)/t25-/m0/s1.
What are the key properties of (3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
(3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 518.56 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 25016727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).