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

C17H24N2O3S — CID 119940444

IUPACmethyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
SMILESCOC(=O)C(C)C(NC(=O)CC1CSCCN1)c1ccccc1
InChIInChI=1S/C17H24N2O3S/c1-12(17(21)22-2)16(13-6-4-3-5-7-13)19-15(20)10-14-11-23-9-8-18-14/h3-7,12,14,16,18H,8-11H2,1-2H3,(H,19,20)
InChIKeyLXJQRHDLZACFPF-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.75
Rot. Bonds6

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

methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate (PubChem CID 119940444) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
PubChem CID119940444
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Namemethyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
SMILESCOC(=O)C(C)C(NC(=O)CC1CSCCN1)c1ccccc1
InChIInChI=1S/C17H24N2O3S/c1-12(17(21)22-2)16(13-6-4-3-5-7-13)19-15(20)10-14-11-23-9-8-18-14/h3-7,12,14,16,18H,8-11H2,1-2H3,(H,19,20)
InChIKeyLXJQRHDLZACFPF-UHFFFAOYSA-N
XLogP1.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-phenyl-3-[(2-pyrrolidin-2-ylacetyl)amino]propanoate
CID 119818568
2-phenyl-2-[(2-thiomorpholin-3-ylacetyl)amino]acetic acid
CID 66422867
N-[2-methyl-1-(2-methylphenyl)propyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939067
N-(1,2-diphenylethyl)-2-thiomorpholin-3-ylacetamide
CID 119935530
N-[1-(3-acetamidophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119936283
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 81372204
N-[(1S)-1-(3-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 81375971
N-[(3-chlorophenyl)-phenylmethyl]-2-thiomorpholin-3-ylacetamide
CID 119937245
N-(1-naphthalen-2-ylethyl)-2-thiomorpholin-3-ylacetamide
CID 119935410
N-[1-(3-chlorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66420480
N-[1-(3-acetamidophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936282
N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide
CID 99850149

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
The IUPAC name of methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate (CID 119940444) is methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate is COC(=O)C(C)C(NC(=O)CC1CSCCN1)c1ccccc1.
What is the InChIKey of methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
The InChIKey is LXJQRHDLZACFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-12(17(21)22-2)16(13-6-4-3-5-7-13)19-15(20)10-14-11-23-9-8-18-14/h3-7,12,14,16,18H,8-11H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate has a molecular weight of 336.46 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate is sourced from PubChem (CID 119940444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).