(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

C17H20N3O4S- — CID 7502260

IUPAC(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCC(Sc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)o1)C(=O)[O-]
InChIInChI=1S/C17H21N3O4S/c1-10(15(22)23)25-16-20-19-13(24-16)9-18-14(21)11-5-7-12(8-6-11)17(2,3)4/h5-8,10H,9H2,1-4H3,(H,18,21)(H,22,23)/p-1
InChIKeyXWWUSQLWMVOLQT-UHFFFAOYSA-M
MW362.43 g/mol
LogP1.53
Rot. Bonds6

About (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 7502260) has the molecular formula C17H20N3O4S- and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID7502260
Molecular FormulaC17H20N3O4S-
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCC(Sc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)o1)C(=O)[O-]
InChIInChI=1S/C17H21N3O4S/c1-10(15(22)23)25-16-20-19-13(24-16)9-18-14(21)11-5-7-12(8-6-11)17(2,3)4/h5-8,10H,9H2,1-4H3,(H,18,21)(H,22,23)/p-1
InChIKeyXWWUSQLWMVOLQT-UHFFFAOYSA-M
XLogP1.53
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502261
methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502252
methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 44921321
ethyl (2S)-2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502187
4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502239
4-tert-butyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319544
(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502491
(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate
CID 9484202
N-[[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502104
4-(dimethylsulfamoyl)-N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 7502536
N-(4-tert-butylphenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 112786699
4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7488009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 7502260) is (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is CC(Sc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)o1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is XWWUSQLWMVOLQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N3O4S/c1-10(15(22)23)25-16-20-19-13(24-16)9-18-14(21)11-5-7-12(8-6-11)17(2,3)4/h5-8,10H,9H2,1-4H3,(H,18,21)(H,22,23)/p-1.
What are the key properties of (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 362.43 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 7502260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).