tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate

C19H29NO3S2 — CID 71508398

IUPACtert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate
SMILESCc1ccc(C2(C[C@H](CO)NC(=O)OC(C)(C)C)SCCCS2)cc1
InChIInChI=1S/C19H29NO3S2/c1-14-6-8-15(9-7-14)19(24-10-5-11-25-19)12-16(13-21)20-17(22)23-18(2,3)4/h6-9,16,21H,5,10-13H2,1-4H3,(H,20,22)/t16-/m1/s1
InChIKeyWSUNFFHSTUXPSI-MRXNPFEDSA-N
MW383.58 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate (PubChem CID 71508398) has the molecular formula C19H29NO3S2 and a molecular weight of 383.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate
PubChem CID71508398
Molecular FormulaC19H29NO3S2
Molecular Weight383.58 g/mol
Exact Mass383.16
IUPAC Nametert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate
SMILESCc1ccc(C2(C[C@H](CO)NC(=O)OC(C)(C)C)SCCCS2)cc1
InChIInChI=1S/C19H29NO3S2/c1-14-6-8-15(9-7-14)19(24-10-5-11-25-19)12-16(13-21)20-17(22)23-18(2,3)4/h6-9,16,21H,5,10-13H2,1-4H3,(H,20,22)/t16-/m1/s1
InChIKeyWSUNFFHSTUXPSI-MRXNPFEDSA-N
XLogP4.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate (CID 71508398) is tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate is Cc1ccc(C2(C[C@H](CO)NC(=O)OC(C)(C)C)SCCCS2)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate?
The InChIKey is WSUNFFHSTUXPSI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29NO3S2/c1-14-6-8-15(9-7-14)19(24-10-5-11-25-19)12-16(13-21)20-17(22)23-18(2,3)4/h6-9,16,21H,5,10-13H2,1-4H3,(H,20,22)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate has a molecular weight of 383.58 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-hydroxy-3-[2-(4-methylphenyl)-1,3-dithian-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 71508398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).