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

C17H21N3O4S — CID 7502261

IUPAC(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESC[C@H](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)/t10-/m0/s1
InChIKeyXWWUSQLWMVOLQT-JTQLQIEISA-N
MW363.44 g/mol
LogP2.86
Rot. Bonds6

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

(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 7502261) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID7502261
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESC[C@H](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)/t10-/m0/s1
InChIKeyXWWUSQLWMVOLQT-JTQLQIEISA-N
XLogP2.86
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502260
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
(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502491
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
4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7488009
N-[[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502104
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588
N-(4-tert-butylphenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 112786699
4-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 7205279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 7502261) is (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is C[C@H](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]propanoic acid?
The InChIKey is XWWUSQLWMVOLQT-JTQLQIEISA-N. 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)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]propanoic acid is sourced from PubChem (CID 7502261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).