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

C26H22F3N3O3S — CID 25008261

IUPAC(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
SMILESC[C@](N)(CC(=O)O)c1nnc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C26H22F3N3O3S/c1-25(30,14-22(33)34)24-32-31-23(36-24)19-11-12-21(20(13-19)26(27,28)29)35-15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-13H,14-15,30H2,1H3,(H,33,34)/t25-/m0/s1
InChIKeyFXXDZAWQTWKMIO-VWLOTQADSA-N
MW513.54 g/mol
LogP6.12
Rot. Bonds8

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

(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid (PubChem CID 25008261) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
PubChem CID25008261
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
SMILESC[C@](N)(CC(=O)O)c1nnc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C26H22F3N3O3S/c1-25(30,14-22(33)34)24-32-31-23(36-24)19-11-12-21(20(13-19)26(27,28)29)35-15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-13H,14-15,30H2,1H3,(H,33,34)/t25-/m0/s1
InChIKeyFXXDZAWQTWKMIO-VWLOTQADSA-N
XLogP6.12
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid (CID 25008261) is (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid is C[C@](N)(CC(=O)O)c1nnc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)s1.
What is the InChIKey of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The InChIKey is FXXDZAWQTWKMIO-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-25(30,14-22(33)34)24-32-31-23(36-24)19-11-12-21(20(13-19)26(27,28)29)35-15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-13H,14-15,30H2,1H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid has a molecular weight of 513.54 g/mol, XLogP of 6.12, 8 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-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid is sourced from PubChem (CID 25008261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).