methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate

C14H19NO3S — CID 60715884

IUPACmethyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CSCCc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-18-14(17)7-9-15-13(16)11-19-10-8-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,15,16)
InChIKeyOLXHZSIXYDWFMI-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.64
Rot. Bonds8

About methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate

methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate (PubChem CID 60715884) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
PubChem CID60715884
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CSCCc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-18-14(17)7-9-15-13(16)11-19-10-8-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,15,16)
InChIKeyOLXHZSIXYDWFMI-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid
CID 43091329
methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate
CID 8766158
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
methyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 15006667
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
N-(3-hydroxy-2-methylpropyl)-2-(2-phenylethylsulfanyl)acetamide
CID 65031542
methyl 3-[[2-(2-hydroxyphenoxy)acetyl]amino]propanoate
CID 60637211
methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate
CID 9344556
2-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 846734
methyl 3-[(2-anilinoacetyl)amino]propanoate
CID 60671204

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate (CID 60715884) is methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate is COC(=O)CCNC(=O)CSCCc1ccccc1.
What is the InChIKey of methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate?
The InChIKey is OLXHZSIXYDWFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-18-14(17)7-9-15-13(16)11-19-10-8-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,15,16).
What are the key properties of methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate?
methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate has a molecular weight of 281.38 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate is sourced from PubChem (CID 60715884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).