methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate

C13H17NO3S — CID 18078994

IUPACmethyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-10(11-6-4-3-5-7-11)14-12(15)8-18-9-13(16)17-2/h3-7,10H,8-9H2,1-2H3,(H,14,15)
InChIKeyBJFZZJQVMCABDA-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.77
Rot. Bonds6

About methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate

methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate (PubChem CID 18078994) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate
PubChem CID18078994
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-10(11-6-4-3-5-7-11)14-12(15)8-18-9-13(16)17-2/h3-7,10H,8-9H2,1-2H3,(H,14,15)
InChIKeyBJFZZJQVMCABDA-UHFFFAOYSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
2-(2-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 52772198
2-[2-oxo-2-[1-(4-phenoxyphenyl)ethylamino]ethyl]sulfanylacetamide
CID 56822670
2-methoxy-N-[(1S)-1-phenylethyl]acetamide
CID 835320
2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid
CID 43237479
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875
methyl 2-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]sulfanylacetate
CID 18275432
2-benzylsulfanyl-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7377224
2-(2-methylphenyl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 9330226
2-(2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 9330230
2-[2-oxo-2-(1-phenylethylamino)ethoxy]-N-(1-phenylethyl)acetamide
CID 85140182
ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate
CID 8604527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate (CID 18078994) is methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate is COC(=O)CSCC(=O)NC(C)c1ccccc1.
What is the InChIKey of methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate?
The InChIKey is BJFZZJQVMCABDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10(11-6-4-3-5-7-11)14-12(15)8-18-9-13(16)17-2/h3-7,10H,8-9H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate?
methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate has a molecular weight of 267.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate is sourced from PubChem (CID 18078994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).