tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate

C21H30N4O4S — CID 2747235

About tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (PubChem CID 2747235) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
• PubChem CID: 2747235
• Molecular Formula: C21H30N4O4S
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.20
• IUPAC Name: tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
• SMILES: CC(C)(C)NC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
• InChI: InChI=1S/C21H30N4O4S/c1-20(2,3)23-16(26)13-30-19-25-24-17(28-19)15(12-14-10-8-7-9-11-14)22-18(27)29-21(4,5)6/h7-11,15H,12-13H2,1-6H3,(H,22,27)(H,23,26)/t15-/m0/s1
• InChIKey: ZGHWZLTTXDTGIO-HNNXBMFYSA-N
• XLogP: 3.88
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (CID 2747235) is tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is CC(C)(C)NC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1.

What is the InChIKey of tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?

The InChIKey is ZGHWZLTTXDTGIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-20(2,3)23-16(26)13-30-19-25-24-17(28-19)15(12-14-10-8-7-9-11-14)22-18(27)29-21(4,5)6/h7-11,15H,12-13H2,1-6H3,(H,22,27)(H,23,26)/t15-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?

tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate has a molecular weight of 434.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 2747235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).