(2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide

C24H23F3N2O3S — CID 25019808

IUPAC(2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@](N)(CO)C(=O)Nc1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N2O3S/c1-23(28,15-30)22(31)29-17-10-11-21(20(12-17)24(25,26)27)33-19-9-5-8-18(13-19)32-14-16-6-3-2-4-7-16/h2-13,30H,14-15,28H2,1H3,(H,29,31)/t23-/m0/s1
InChIKeyCOYUSVIBLYSVLB-QHCPKHFHSA-N
MW476.52 g/mol
LogP5.08
Rot. Bonds8

About (2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide

(2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 25019808) has the molecular formula C24H23F3N2O3S and a molecular weight of 476.52 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide
PubChem CID25019808
Molecular FormulaC24H23F3N2O3S
Molecular Weight476.52 g/mol
Exact Mass476.14
IUPAC Name(2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@](N)(CO)C(=O)Nc1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N2O3S/c1-23(28,15-30)22(31)29-17-10-11-21(20(12-17)24(25,26)27)33-19-9-5-8-18(13-19)32-14-16-6-3-2-4-7-16/h2-13,30H,14-15,28H2,1H3,(H,29,31)/t23-/m0/s1
InChIKeyCOYUSVIBLYSVLB-QHCPKHFHSA-N
XLogP5.08
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide (CID 25019808) is (2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide is C[C@](N)(CO)C(=O)Nc1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is COYUSVIBLYSVLB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23F3N2O3S/c1-23(28,15-30)22(31)29-17-10-11-21(20(12-17)24(25,26)27)33-19-9-5-8-18(13-19)32-14-16-6-3-2-4-7-16/h2-13,30H,14-15,28H2,1H3,(H,29,31)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 476.52 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 25019808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).