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

C20H26F3N3O4S — CID 59149536

IUPAC(3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
SMILESCCCCOCCCOc1ccc(-c2nnc([C@@](C)(N)CC(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C20H26F3N3O4S/c1-3-4-8-29-9-5-10-30-15-7-6-13(11-14(15)20(21,22)23)17-25-26-18(31-17)19(2,24)12-16(27)28/h6-7,11H,3-5,8-10,12,24H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeySLVVEFXLHMRHTJ-IBGZPJMESA-N
MW461.51 g/mol
LogP4.46
Rot. Bonds12

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

(3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid (PubChem CID 59149536) has the molecular formula C20H26F3N3O4S and a molecular weight of 461.51 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
PubChem CID59149536
Molecular FormulaC20H26F3N3O4S
Molecular Weight461.51 g/mol
Exact Mass461.16
IUPAC Name(3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
SMILESCCCCOCCCOc1ccc(-c2nnc([C@@](C)(N)CC(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C20H26F3N3O4S/c1-3-4-8-29-9-5-10-30-15-7-6-13(11-14(15)20(21,22)23)17-25-26-18(31-17)19(2,24)12-16(27)28/h6-7,11H,3-5,8-10,12,24H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeySLVVEFXLHMRHTJ-IBGZPJMESA-N
XLogP4.46
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.46
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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Related Compounds

(2S)-2-amino-2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24860850
(3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
CID 59149517
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
CID 25008261
4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile
CID 24861264
[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 24860921
(2S)-2-amino-2-[5-[4-(4-phenylbutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384290
2-amino-2-[5-[4-[4-(2,4-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68539111
(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384333
(2S)-2-amino-2-[5-[4-[4-(3-fluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24861148
2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68537212
2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol
CID 143622051

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid (CID 59149536) is (3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid is CCCCOCCCOc1ccc(-c2nnc([C@@](C)(N)CC(=O)O)s2)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
The InChIKey is SLVVEFXLHMRHTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26F3N3O4S/c1-3-4-8-29-9-5-10-30-15-7-6-13(11-14(15)20(21,22)23)17-25-26-18(31-17)19(2,24)12-16(27)28/h6-7,11H,3-5,8-10,12,24H2,1-2H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid?
(3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid has a molecular weight of 461.51 g/mol, XLogP of 4.46, 12 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-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid is sourced from PubChem (CID 59149536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).