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

C28H25F3N2O3S2 — CID 25018508

IUPAC(4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid
SMILESC[C@](N)(CCC(=O)O)c1nc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C28H25F3N2O3S2/c1-27(32,13-12-25(34)35)26-33-23(17-37-26)19-10-11-24(22(14-19)28(29,30)31)38-21-9-5-8-20(15-21)36-16-18-6-3-2-4-7-18/h2-11,14-15,17H,12-13,16,32H2,1H3,(H,34,35)/t27-/m0/s1
InChIKeyFJIPTSZFEKRUTR-MHZLTWQESA-N
MW558.65 g/mol
LogP7.60
Rot. Bonds10

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

(4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid (PubChem CID 25018508) has the molecular formula C28H25F3N2O3S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is (4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid
PubChem CID25018508
Molecular FormulaC28H25F3N2O3S2
Molecular Weight558.65 g/mol
Exact Mass558.13
IUPAC Name(4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid
SMILESC[C@](N)(CCC(=O)O)c1nc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C28H25F3N2O3S2/c1-27(32,13-12-25(34)35)26-33-23(17-37-26)19-10-11-24(22(14-19)28(29,30)31)38-21-9-5-8-20(15-21)36-16-18-6-3-2-4-7-18/h2-11,14-15,17H,12-13,16,32H2,1H3,(H,34,35)/t27-/m0/s1
InChIKeyFJIPTSZFEKRUTR-MHZLTWQESA-N
XLogP7.60
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid?
The IUPAC name of (4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid (CID 25018508) is (4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid.
What is the SMILES notation for (4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid?
The canonical SMILES for (4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid is C[C@](N)(CCC(=O)O)c1nc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)cs1.
What is the InChIKey of (4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid?
The InChIKey is FJIPTSZFEKRUTR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25F3N2O3S2/c1-27(32,13-12-25(34)35)26-33-23(17-37-26)19-10-11-24(22(14-19)28(29,30)31)38-21-9-5-8-20(15-21)36-16-18-6-3-2-4-7-18/h2-11,14-15,17H,12-13,16,32H2,1H3,(H,34,35)/t27-/m0/s1.
What are the key properties of (4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid?
(4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid has a molecular weight of 558.65 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentanoic acid is sourced from PubChem (CID 25018508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).