ethyl 2-(4-phenylsulfanylbutanoylamino)acetate

C14H19NO3S — CID 14708923

IUPACethyl 2-(4-phenylsulfanylbutanoylamino)acetate
SMILESCCOC(=O)CNC(=O)CCCSc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-2-18-14(17)11-15-13(16)9-6-10-19-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,15,16)
InChIKeyORZKQWGCMMVVAA-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.24
Rot. Bonds8

About ethyl 2-(4-phenylsulfanylbutanoylamino)acetate

ethyl 2-(4-phenylsulfanylbutanoylamino)acetate (PubChem CID 14708923) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-(4-phenylsulfanylbutanoylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-phenylsulfanylbutanoylamino)acetate
PubChem CID14708923
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 2-(4-phenylsulfanylbutanoylamino)acetate
SMILESCCOC(=O)CNC(=O)CCCSc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-2-18-14(17)11-15-13(16)9-6-10-19-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,15,16)
InChIKeyORZKQWGCMMVVAA-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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

ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
N-ethoxy-4-phenylsulfanylbutanamide
CID 60717776
ethyl 2-(2-phenylsulfanylethylamino)acetate
CID 60681841
N-[(E)-pent-3-enyl]-4-phenylsulfanylbutanamide
CID 115628160
N-(2-ethylbutyl)-4-phenylsulfanylbutanamide
CID 115612600
N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide
CID 103712176
N-[2-(cyclopropylamino)-2-oxoethyl]-4-phenylsulfanylbutanamide
CID 18163734
ethyl 2-(pentanoylamino)acetate
CID 4279931
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide
CID 103602258
N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide
CID 65036802

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-phenylsulfanylbutanoylamino)acetate?
The IUPAC name of ethyl 2-(4-phenylsulfanylbutanoylamino)acetate (CID 14708923) is ethyl 2-(4-phenylsulfanylbutanoylamino)acetate.
What is the SMILES notation for ethyl 2-(4-phenylsulfanylbutanoylamino)acetate?
The canonical SMILES for ethyl 2-(4-phenylsulfanylbutanoylamino)acetate is CCOC(=O)CNC(=O)CCCSc1ccccc1.
What is the InChIKey of ethyl 2-(4-phenylsulfanylbutanoylamino)acetate?
The InChIKey is ORZKQWGCMMVVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-18-14(17)11-15-13(16)9-6-10-19-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(4-phenylsulfanylbutanoylamino)acetate?
ethyl 2-(4-phenylsulfanylbutanoylamino)acetate has a molecular weight of 281.38 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-phenylsulfanylbutanoylamino)acetate is sourced from PubChem (CID 14708923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).