methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate

C18H26N2O3S — CID 119938884

IUPACmethyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
SMILESCOC(=O)C(CNC(=O)CC1CSCCN1)Cc1cccc(C)c1
InChIInChI=1S/C18H26N2O3S/c1-13-4-3-5-14(8-13)9-15(18(22)23-2)11-20-17(21)10-16-12-24-7-6-19-16/h3-5,8,15-16,19H,6-7,9-12H2,1-2H3,(H,20,21)
InChIKeyWSZSZTJBTFXVBX-UHFFFAOYSA-N
MW350.48 g/mol
LogP1.54
Rot. Bonds7

About methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate

methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate (PubChem CID 119938884) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
PubChem CID119938884
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Namemethyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
SMILESCOC(=O)C(CNC(=O)CC1CSCCN1)Cc1cccc(C)c1
InChIInChI=1S/C18H26N2O3S/c1-13-4-3-5-14(8-13)9-15(18(22)23-2)11-20-17(21)10-16-12-24-7-6-19-16/h3-5,8,15-16,19H,6-7,9-12H2,1-2H3,(H,20,21)
InChIKeyWSZSZTJBTFXVBX-UHFFFAOYSA-N
XLogP1.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
The IUPAC name of methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate (CID 119938884) is methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
The canonical SMILES for methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate is COC(=O)C(CNC(=O)CC1CSCCN1)Cc1cccc(C)c1.
What is the InChIKey of methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
The InChIKey is WSZSZTJBTFXVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13-4-3-5-14(8-13)9-15(18(22)23-2)11-20-17(21)10-16-12-24-7-6-19-16/h3-5,8,15-16,19H,6-7,9-12H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate has a molecular weight of 350.48 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate is sourced from PubChem (CID 119938884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).