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

C25H20F3N3O3S2 — CID 25019023

IUPAC(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESC[C@](N)(C(=O)O)c1nnc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C25H20F3N3O3S2/c1-24(29,23(32)33)22-31-30-21(36-22)16-10-11-20(19(12-16)25(26,27)28)35-18-9-5-8-17(13-18)34-14-15-6-3-2-4-7-15/h2-13H,14,29H2,1H3,(H,32,33)/t24-/m1/s1
InChIKeyPINKBXJMUBAAEG-XMMPIXPASA-N
MW531.58 g/mol
LogP6.21
Rot. Bonds8

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

(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid (PubChem CID 25019023) has the molecular formula C25H20F3N3O3S2 and a molecular weight of 531.58 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid
PubChem CID25019023
Molecular FormulaC25H20F3N3O3S2
Molecular Weight531.58 g/mol
Exact Mass531.09
IUPAC Name(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESC[C@](N)(C(=O)O)c1nnc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C25H20F3N3O3S2/c1-24(29,23(32)33)22-31-30-21(36-22)16-10-11-20(19(12-16)25(26,27)28)35-18-9-5-8-17(13-18)34-14-15-6-3-2-4-7-15/h2-13H,14,29H2,1H3,(H,32,33)/t24-/m1/s1
InChIKeyPINKBXJMUBAAEG-XMMPIXPASA-N
XLogP6.21
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid (CID 25019023) is (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid is C[C@](N)(C(=O)O)c1nnc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1.
What is the InChIKey of (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid?
The InChIKey is PINKBXJMUBAAEG-XMMPIXPASA-N. The full InChI is InChI=1S/C25H20F3N3O3S2/c1-24(29,23(32)33)22-31-30-21(36-22)16-10-11-20(19(12-16)25(26,27)28)35-18-9-5-8-17(13-18)34-14-15-6-3-2-4-7-15/h2-13H,14,29H2,1H3,(H,32,33)/t24-/m1/s1.
What are the key properties of (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid?
(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid has a molecular weight of 531.58 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid is sourced from PubChem (CID 25019023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).