methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

C17H20ClN3O4S — CID 8644312

IUPACmethyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CSc1nnc(-c2cccc(Cl)c2)o1)C(=O)OC
InChIInChI=1S/C17H20ClN3O4S/c1-4-10(2)14(16(23)24-3)19-13(22)9-26-17-21-20-15(25-17)11-6-5-7-12(18)8-11/h5-8,10,14H,4,9H2,1-3H3,(H,19,22)/t10-,14-/m0/s1
InChIKeyIWTLPFPHGZTNTQ-HZMBPMFUSA-N
MW397.88 g/mol
LogP3.19
Rot. Bonds8

About methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 8644312) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
PubChem CID8644312
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Namemethyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CSc1nnc(-c2cccc(Cl)c2)o1)C(=O)OC
InChIInChI=1S/C17H20ClN3O4S/c1-4-10(2)14(16(23)24-3)19-13(22)9-26-17-21-20-15(25-17)11-6-5-7-12(18)8-11/h5-8,10,14H,4,9H2,1-3H3,(H,19,22)/t10-,14-/m0/s1
InChIKeyIWTLPFPHGZTNTQ-HZMBPMFUSA-N
XLogP3.19
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7661190
methyl (2R,3R)-3-methyl-2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoate
CID 8581980
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7533972
methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18201757
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534203
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534190
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8644349
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-octan-2-yl]acetamide
CID 8644351
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534183
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562577
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5018511
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (CID 8644312) is methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CSc1nnc(-c2cccc(Cl)c2)o1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is IWTLPFPHGZTNTQ-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-4-10(2)14(16(23)24-3)19-13(22)9-26-17-21-20-15(25-17)11-6-5-7-12(18)8-11/h5-8,10,14H,4,9H2,1-3H3,(H,19,22)/t10-,14-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 397.88 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8644312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).