tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid

C15H23NO3S — CID 57363936

IUPACtert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid
SMILESCSC[C@@H](O)[C@H](c1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO3S/c1-15(2,3)16(14(18)19)13(12(17)10-20-4)11-8-6-5-7-9-11/h5-9,12-13,17H,10H2,1-4H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyARMSDTRHSOKLOO-OLZOCXBDSA-N
MW297.42 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid

tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid (PubChem CID 57363936) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid
PubChem CID57363936
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Nametert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid
SMILESCSC[C@@H](O)[C@H](c1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO3S/c1-15(2,3)16(14(18)19)13(12(17)10-20-4)11-8-6-5-7-9-11/h5-9,12-13,17H,10H2,1-4H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyARMSDTRHSOKLOO-OLZOCXBDSA-N
XLogP3.23
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid (CID 57363936) is tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid is CSC[C@@H](O)[C@H](c1ccccc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid?
The InChIKey is ARMSDTRHSOKLOO-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-15(2,3)16(14(18)19)13(12(17)10-20-4)11-8-6-5-7-9-11/h5-9,12-13,17H,10H2,1-4H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid?
tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid has a molecular weight of 297.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2S)-2-hydroxy-3-methylsulfanyl-1-phenylpropyl]carbamic acid is sourced from PubChem (CID 57363936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).