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

C26H21F3N2O3S2 — CID 25018765

IUPAC(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid
SMILESC[C@](N)(C(=O)O)c1ncc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C26H21F3N2O3S2/c1-25(30,24(32)33)23-31-14-22(36-23)17-10-11-21(20(12-17)26(27,28)29)35-19-9-5-8-18(13-19)34-15-16-6-3-2-4-7-16/h2-14H,15,30H2,1H3,(H,32,33)/t25-/m1/s1
InChIKeyBNKOCSROTYMFJB-RUZDIDTESA-N
MW530.59 g/mol
LogP6.82
Rot. Bonds8

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

(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid (PubChem CID 25018765) has the molecular formula C26H21F3N2O3S2 and a molecular weight of 530.59 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid
PubChem CID25018765
Molecular FormulaC26H21F3N2O3S2
Molecular Weight530.59 g/mol
Exact Mass530.09
IUPAC Name(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid
SMILESC[C@](N)(C(=O)O)c1ncc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C26H21F3N2O3S2/c1-25(30,24(32)33)23-31-14-22(36-23)17-10-11-21(20(12-17)26(27,28)29)35-19-9-5-8-18(13-19)34-15-16-6-3-2-4-7-16/h2-14H,15,30H2,1H3,(H,32,33)/t25-/m1/s1
InChIKeyBNKOCSROTYMFJB-RUZDIDTESA-N
XLogP6.82
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-amino-3-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanoic acid
CID 25018766
(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propanoic acid
CID 25019023
(4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid
CID 25018508
tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 58014084
(2R)-2-amino-2-(3-phenylmethoxyphenyl)propanoic acid
CID 7345316
2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
CID 25016466
1-[4-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647114
(4S)-4-amino-4-[5-[4-(3-phenylmethoxyphenoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentanoic acid
CID 25019806
5-(3-phenylmethoxyphenyl)-1,3-thiazol-2-amine
CID 164893342
(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
CID 24860614
butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid
CID 143625238
1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
CID 58014066

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid (CID 25018765) is (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid is C[C@](N)(C(=O)O)c1ncc(-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-thiazol-2-yl]propanoic acid?
The InChIKey is BNKOCSROTYMFJB-RUZDIDTESA-N. The full InChI is InChI=1S/C26H21F3N2O3S2/c1-25(30,24(32)33)23-31-14-22(36-23)17-10-11-21(20(12-17)26(27,28)29)35-19-9-5-8-18(13-19)34-15-16-6-3-2-4-7-16/h2-14H,15,30H2,1H3,(H,32,33)/t25-/m1/s1.
What are the key properties of (2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid?
(2S)-2-amino-2-[5-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 530.59 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 25018765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).