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

C18H23N3O4S — CID 7502252

IUPACmethyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C18H23N3O4S/c1-11(16(23)24-5)26-17-21-20-14(25-17)10-19-15(22)12-6-8-13(9-7-12)18(2,3)4/h6-9,11H,10H2,1-5H3,(H,19,22)/t11-/m0/s1
InChIKeyJCWFOEQJLGMOFF-NSHDSACASA-N
MW377.47 g/mol
LogP2.95
Rot. Bonds6

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

methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 7502252) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID7502252
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C18H23N3O4S/c1-11(16(23)24-5)26-17-21-20-14(25-17)10-19-15(22)12-6-8-13(9-7-12)18(2,3)4/h6-9,11H,10H2,1-5H3,(H,19,22)/t11-/m0/s1
InChIKeyJCWFOEQJLGMOFF-NSHDSACASA-N
XLogP2.95
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 44921321
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502261
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502260
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
N-[[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502104
N-(4-tert-butylphenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 112786699
ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7502485
1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 42981632
N-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205193

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 7502252) is methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)o1.
What is the InChIKey of methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is JCWFOEQJLGMOFF-NSHDSACASA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-11(16(23)24-5)26-17-21-20-14(25-17)10-19-15(22)12-6-8-13(9-7-12)18(2,3)4/h6-9,11H,10H2,1-5H3,(H,19,22)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 377.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 7502252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).