(3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid

C25H23F3N2O4S — CID 25015943

IUPAC(3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid
SMILESC[C@](N)(CC(=O)O)C(=O)Nc1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O4S/c1-24(29,14-22(31)32)23(33)30-17-10-11-21(20(12-17)25(26,27)28)35-19-9-5-8-18(13-19)34-15-16-6-3-2-4-7-16/h2-13H,14-15,29H2,1H3,(H,30,33)(H,31,32)/t24-/m0/s1
InChIKeyNNTCCVCZAVWHCG-DEOSSOPVSA-N
MW504.53 g/mol
LogP5.57
Rot. Bonds9

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

(3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 25015943) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is (3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid
PubChem CID25015943
Molecular FormulaC25H23F3N2O4S
Molecular Weight504.53 g/mol
Exact Mass504.13
IUPAC Name(3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid
SMILESC[C@](N)(CC(=O)O)C(=O)Nc1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O4S/c1-24(29,14-22(31)32)23(33)30-17-10-11-21(20(12-17)25(26,27)28)35-19-9-5-8-18(13-19)34-15-16-6-3-2-4-7-16/h2-13H,14-15,29H2,1H3,(H,30,33)(H,31,32)/t24-/m0/s1
InChIKeyNNTCCVCZAVWHCG-DEOSSOPVSA-N
XLogP5.57
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of (3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid (CID 25015943) is (3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for (3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid is C[C@](N)(CC(=O)O)C(=O)Nc1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is NNTCCVCZAVWHCG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c1-24(29,14-22(31)32)23(33)30-17-10-11-21(20(12-17)25(26,27)28)35-19-9-5-8-18(13-19)34-15-16-6-3-2-4-7-16/h2-13H,14-15,29H2,1H3,(H,30,33)(H,31,32)/t24-/m0/s1.
What are the key properties of (3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid?
(3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 504.53 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 25015943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).