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

C27H24F3N3O4S — CID 25019806

IUPAC(4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid
SMILESC[C@](N)(CCC(=O)O)c1nnc(-c2ccc(Oc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C27H24F3N3O4S/c1-26(31,13-12-23(34)35)25-33-32-24(38-25)18-10-11-22(21(14-18)27(28,29)30)37-20-9-5-8-19(15-20)36-16-17-6-3-2-4-7-17/h2-11,14-15H,12-13,16,31H2,1H3,(H,34,35)/t26-/m0/s1
InChIKeyRRAMPKRBYZEEPS-SANMLTNESA-N
MW543.57 g/mol
LogP6.63
Rot. Bonds10

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

(4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid (PubChem CID 25019806) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is (4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid
PubChem CID25019806
Molecular FormulaC27H24F3N3O4S
Molecular Weight543.57 g/mol
Exact Mass543.14
IUPAC Name(4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid
SMILESC[C@](N)(CCC(=O)O)c1nnc(-c2ccc(Oc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C27H24F3N3O4S/c1-26(31,13-12-23(34)35)25-33-32-24(38-25)18-10-11-22(21(14-18)27(28,29)30)37-20-9-5-8-19(15-20)36-16-17-6-3-2-4-7-17/h2-11,14-15H,12-13,16,31H2,1H3,(H,34,35)/t26-/m0/s1
InChIKeyRRAMPKRBYZEEPS-SANMLTNESA-N
XLogP6.63
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
CID 25008261
(2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 25008262
(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid
CID 25019023
(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-(4-phenylbutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384290
(2S)-2-amino-2-[5-[4-[4-(3-fluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24861148
(4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid
CID 25018508
[(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-(3-chlorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 59149534
(3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
CID 59149536
2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68539714
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid?
The IUPAC name of (4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid (CID 25019806) is (4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid.
What is the SMILES notation for (4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid?
The canonical SMILES for (4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid is C[C@](N)(CCC(=O)O)c1nnc(-c2ccc(Oc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1.
What is the InChIKey of (4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid?
The InChIKey is RRAMPKRBYZEEPS-SANMLTNESA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-26(31,13-12-23(34)35)25-33-32-24(38-25)18-10-11-22(21(14-18)27(28,29)30)37-20-9-5-8-19(15-20)36-16-17-6-3-2-4-7-17/h2-11,14-15H,12-13,16,31H2,1H3,(H,34,35)/t26-/m0/s1.
What are the key properties of (4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid?
(4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid has a molecular weight of 543.57 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid is sourced from PubChem (CID 25019806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).