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

C17H22N4O4S — CID 7472218

IUPACtert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(N)=O)o1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-15(23)19-12(9-11-7-5-4-6-8-11)14-20-21-16(24-14)26-10-13(18)22/h4-8,12H,9-10H2,1-3H3,(H2,18,22)(H,19,23)/t12-/m0/s1
InChIKeyMUVAGRGRFAXYPM-LBPRGKRZSA-N
MW378.45 g/mol
LogP2.46
Rot. Bonds7

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

tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (PubChem CID 7472218) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
PubChem CID7472218
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nametert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(N)=O)o1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-15(23)19-12(9-11-7-5-4-6-8-11)14-20-21-16(24-14)26-10-13(18)22/h4-8,12H,9-10H2,1-3H3,(H2,18,22)(H,19,23)/t12-/m0/s1
InChIKeyMUVAGRGRFAXYPM-LBPRGKRZSA-N
XLogP2.46
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (CID 7472218) is tert-butyl N-[(1S)-1-[5-(2-amino-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-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(N)=O)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The InChIKey is MUVAGRGRFAXYPM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-17(2,3)25-15(23)19-12(9-11-7-5-4-6-8-11)14-20-21-16(24-14)26-10-13(18)22/h4-8,12H,9-10H2,1-3H3,(H2,18,22)(H,19,23)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate has a molecular weight of 378.45 g/mol, XLogP of 2.46, 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-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 7472218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).