methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate

C20H22ClNO3S — CID 38590005

IUPACmethyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CSCc1cccc(C)c1)c1ccccc1Cl
InChIInChI=1S/C20H22ClNO3S/c1-14-6-5-7-15(10-14)12-26-13-19(23)22-18(11-20(24)25-2)16-8-3-4-9-17(16)21/h3-10,18H,11-13H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyLBVQKLZVJAKZOH-SFHVURJKSA-N
MW391.92 g/mol
LogP4.30
Rot. Bonds8

About methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate

methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate (PubChem CID 38590005) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
PubChem CID38590005
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Namemethyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CSCc1cccc(C)c1)c1ccccc1Cl
InChIInChI=1S/C20H22ClNO3S/c1-14-6-5-7-15(10-14)12-26-13-19(23)22-18(11-20(24)25-2)16-8-3-4-9-17(16)21/h3-10,18H,11-13H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyLBVQKLZVJAKZOH-SFHVURJKSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl (3R)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 38590001
methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate
CID 71944020
N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174
methyl 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanoate
CID 55440619
methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate
CID 55474500
methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate
CID 55455257
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate
CID 94017890
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
ethyl 3-(2-chlorophenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 5164713
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
CID 94016801

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate (CID 38590005) is methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate is COC(=O)C[C@H](NC(=O)CSCc1cccc(C)c1)c1ccccc1Cl.
What is the InChIKey of methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate?
The InChIKey is LBVQKLZVJAKZOH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-14-6-5-7-15(10-14)12-26-13-19(23)22-18(11-20(24)25-2)16-8-3-4-9-17(16)21/h3-10,18H,11-13H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate?
methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate has a molecular weight of 391.92 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 38590005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).