(3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid

C23H24F3N3O4S — CID 59149517

IUPAC(3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
SMILESC[C@](N)(CC(=O)O)c1nnc(-c2ccc(OCCOCCc3ccccc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H24F3N3O4S/c1-22(27,14-19(30)31)21-29-28-20(34-21)16-7-8-18(17(13-16)23(24,25)26)33-12-11-32-10-9-15-5-3-2-4-6-15/h2-8,13H,9-12,14,27H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyUKYNUGODLNAZID-QFIPXVFZSA-N
MW495.52 g/mol
LogP4.51
Rot. Bonds11

About (3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid

(3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid (PubChem CID 59149517) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
PubChem CID59149517
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Name(3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
SMILESC[C@](N)(CC(=O)O)c1nnc(-c2ccc(OCCOCCc3ccccc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H24F3N3O4S/c1-22(27,14-19(30)31)21-29-28-20(34-21)16-7-8-18(17(13-16)23(24,25)26)33-12-11-32-10-9-15-5-3-2-4-6-15/h2-8,13H,9-12,14,27H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyUKYNUGODLNAZID-QFIPXVFZSA-N
XLogP4.51
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid (CID 59149517) is (3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid is C[C@](N)(CC(=O)O)c1nnc(-c2ccc(OCCOCCc3ccccc3)c(C(F)(F)F)c2)s1.
What is the InChIKey of (3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The InChIKey is UKYNUGODLNAZID-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-22(27,14-19(30)31)21-29-28-20(34-21)16-7-8-18(17(13-16)23(24,25)26)33-12-11-32-10-9-15-5-3-2-4-6-15/h2-8,13H,9-12,14,27H2,1H3,(H,30,31)/t22-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
(3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid has a molecular weight of 495.52 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid is sourced from PubChem (CID 59149517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).