methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate

C20H23NO3S — CID 71944020

IUPACmethyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CSCc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C20H23NO3S/c1-15-7-6-8-16(11-15)13-25-14-19(22)21-18(12-20(23)24-2)17-9-4-3-5-10-17/h3-11,18H,12-14H2,1-2H3,(H,21,22)
InChIKeyBGMIPCATIJGNMW-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.65
Rot. Bonds8

About methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate

methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate (PubChem CID 71944020) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate
PubChem CID71944020
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namemethyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CSCc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C20H23NO3S/c1-15-7-6-8-16(11-15)13-25-14-19(22)21-18(12-20(23)24-2)17-9-4-3-5-10-17/h3-11,18H,12-14H2,1-2H3,(H,21,22)
InChIKeyBGMIPCATIJGNMW-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174
methyl (3R)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 38590001
methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 38590005
N-[furan-2-yl(phenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 134029390
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
2-benzylsulfanyl-N-[(1S)-1-phenylpropyl]acetamide
CID 30381565
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(3-methylphenyl)acetamide
CID 103945384
3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
CID 86976228
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 132651277
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl 3-[[2-(3-methoxyphenyl)acetyl]amino]-3-(4-methylphenyl)propanoate
CID 42920468

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate (CID 71944020) is methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)CSCc1cccc(C)c1)c1ccccc1.
What is the InChIKey of methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is BGMIPCATIJGNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-15-7-6-8-16(11-15)13-25-14-19(22)21-18(12-20(23)24-2)17-9-4-3-5-10-17/h3-11,18H,12-14H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate?
methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 357.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 71944020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).