tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate

C20H24F3NO3 — CID 162410523

IUPACtert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)[C@](O)(CCc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C20H24F3NO3/c1-18(2,3)27-17(25)16(24)19(26,20(21,22)23)12-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,16,26H,11-12,24H2,1-3H3/t16-,19-/m1/s1
InChIKeyDUTLTSDQIXNCFG-VQIMIIECSA-N
MW383.41 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate

tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate (PubChem CID 162410523) has the molecular formula C20H24F3NO3 and a molecular weight of 383.41 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate
PubChem CID162410523
Molecular FormulaC20H24F3NO3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Nametert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)[C@](O)(CCc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C20H24F3NO3/c1-18(2,3)27-17(25)16(24)19(26,20(21,22)23)12-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,16,26H,11-12,24H2,1-3H3/t16-,19-/m1/s1
InChIKeyDUTLTSDQIXNCFG-VQIMIIECSA-N
XLogP3.73
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate?
The IUPAC name of tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate (CID 162410523) is tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate is CC(C)(C)OC(=O)[C@@H](N)[C@](O)(CCc1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate?
The InChIKey is DUTLTSDQIXNCFG-VQIMIIECSA-N. The full InChI is InChI=1S/C20H24F3NO3/c1-18(2,3)27-17(25)16(24)19(26,20(21,22)23)12-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,16,26H,11-12,24H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate?
tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate has a molecular weight of 383.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-amino-3-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 162410523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).