tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate

C25H28O3S — CID 10811438

IUPACtert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(CSc1ccccc1)[C@H](O)c1cccc2ccccc12
InChIInChI=1S/C25H28O3S/c1-24(2,3)28-23(27)25(4,17-29-19-13-6-5-7-14-19)22(26)21-16-10-12-18-11-8-9-15-20(18)21/h5-16,22,26H,17H2,1-4H3/t22-,25+/m1/s1
InChIKeyHYNWFGVRBVHZGJ-RDGATRHJSA-N
MW408.56 g/mol
LogP6.01
Rot. Bonds6

About tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate

tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate (PubChem CID 10811438) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate
PubChem CID10811438
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(CSc1ccccc1)[C@H](O)c1cccc2ccccc12
InChIInChI=1S/C25H28O3S/c1-24(2,3)28-23(27)25(4,17-29-19-13-6-5-7-14-19)22(26)21-16-10-12-18-11-8-9-15-20(18)21/h5-16,22,26H,17H2,1-4H3/t22-,25+/m1/s1
InChIKeyHYNWFGVRBVHZGJ-RDGATRHJSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate (CID 10811438) is tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate is CC(C)(C)OC(=O)[C@@](C)(CSc1ccccc1)[C@H](O)c1cccc2ccccc12.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate?
The InChIKey is HYNWFGVRBVHZGJ-RDGATRHJSA-N. The full InChI is InChI=1S/C25H28O3S/c1-24(2,3)28-23(27)25(4,17-29-19-13-6-5-7-14-19)22(26)21-16-10-12-18-11-8-9-15-20(18)21/h5-16,22,26H,17H2,1-4H3/t22-,25+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate?
tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate has a molecular weight of 408.56 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate is sourced from PubChem (CID 10811438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).