(3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid

C27H23F3N2O3S2 — CID 25018766

About (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid

(3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid (PubChem CID 25018766) has the molecular formula C27H23F3N2O3S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid
• PubChem CID: 25018766
• Molecular Formula: C27H23F3N2O3S2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.11
• IUPAC Name: (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid
• SMILES: C[C@](N)(CC(=O)O)c1ncc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C27H23F3N2O3S2/c1-26(31,14-24(33)34)25-32-15-23(37-25)18-10-11-22(21(12-18)27(28,29)30)36-20-9-5-8-19(13-20)35-16-17-6-3-2-4-7-17/h2-13,15H,14,16,31H2,1H3,(H,33,34)/t26-/m0/s1
• InChIKey: ARBRYRBEMGDXGA-SANMLTNESA-N
• XLogP: 7.21
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid?

The IUPAC name of (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid (CID 25018766) is (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid.

What is the SMILES notation for (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid?

The canonical SMILES for (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid is C[C@](N)(CC(=O)O)c1ncc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1.

What is the InChIKey of (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid?

The InChIKey is ARBRYRBEMGDXGA-SANMLTNESA-N. The full InChI is InChI=1S/C27H23F3N2O3S2/c1-26(31,14-24(33)34)25-32-15-23(37-25)18-10-11-22(21(12-18)27(28,29)30)36-20-9-5-8-19(13-20)35-16-17-6-3-2-4-7-17/h2-13,15H,14,16,31H2,1H3,(H,33,34)/t26-/m0/s1.

What are the key properties of (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid?

(3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid has a molecular weight of 544.62 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid is sourced from PubChem (CID 25018766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).