2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C17H21N3O5S — CID 666348

IUPAC2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(=O)O)o1
InChIInChI=1S/C17H21N3O5S/c1-17(2,3)25-15(23)18-12(9-11-7-5-4-6-8-11)14-19-20-16(24-14)26-10-13(21)22/h4-8,12H,9-10H2,1-3H3,(H,18,23)(H,21,22)/t12-/m0/s1
InChIKeyGECDNJNYMZBVBU-LBPRGKRZSA-N
MW379.44 g/mol
LogP3.05
Rot. Bonds7

About 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 666348) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID666348
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(=O)O)o1
InChIInChI=1S/C17H21N3O5S/c1-17(2,3)25-15(23)18-12(9-11-7-5-4-6-8-11)14-19-20-16(24-14)26-10-13(21)22/h4-8,12H,9-10H2,1-3H3,(H,18,23)(H,21,22)/t12-/m0/s1
InChIKeyGECDNJNYMZBVBU-LBPRGKRZSA-N
XLogP3.05
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3847468
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
CID 91758148
tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 6585613
tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 7499523
tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
CID 947210
methyl 2-[[5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 4896272
tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3750209
tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 3792914
tert-butyl N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamate
CID 74510096
tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 6577498

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 666348) is 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(=O)O)o1.
What is the InChIKey of 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is GECDNJNYMZBVBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-17(2,3)25-15(23)18-12(9-11-7-5-4-6-8-11)14-19-20-16(24-14)26-10-13(21)22/h4-8,12H,9-10H2,1-3H3,(H,18,23)(H,21,22)/t12-/m0/s1.
What are the key properties of 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 379.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 666348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).