benzyl 2-[(2-propylsulfanylacetyl)amino]acetate

C14H19NO3S — CID 52671611

IUPACbenzyl 2-[(2-propylsulfanylacetyl)amino]acetate
SMILESCCCSCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-2-8-19-11-13(16)15-9-14(17)18-10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16)
InChIKeyZJBLPBVSHAAKAC-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.99
Rot. Bonds8

About benzyl 2-[(2-propylsulfanylacetyl)amino]acetate

benzyl 2-[(2-propylsulfanylacetyl)amino]acetate (PubChem CID 52671611) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is benzyl 2-[(2-propylsulfanylacetyl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2-propylsulfanylacetyl)amino]acetate
PubChem CID52671611
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namebenzyl 2-[(2-propylsulfanylacetyl)amino]acetate
SMILESCCCSCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-2-8-19-11-13(16)15-9-14(17)18-10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16)
InChIKeyZJBLPBVSHAAKAC-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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

benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate
CID 78786053
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 2608857
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate
CID 30287022
benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate
CID 71063307
(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713
benzyl 2-benzamidoacetate;ethane
CID 142836612
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
N-benzyl-2-butylsulfanylacetamide
CID 112781296

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-propylsulfanylacetyl)amino]acetate?
The IUPAC name of benzyl 2-[(2-propylsulfanylacetyl)amino]acetate (CID 52671611) is benzyl 2-[(2-propylsulfanylacetyl)amino]acetate.
What is the SMILES notation for benzyl 2-[(2-propylsulfanylacetyl)amino]acetate?
The canonical SMILES for benzyl 2-[(2-propylsulfanylacetyl)amino]acetate is CCCSCC(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-propylsulfanylacetyl)amino]acetate?
The InChIKey is ZJBLPBVSHAAKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-8-19-11-13(16)15-9-14(17)18-10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16).
What are the key properties of benzyl 2-[(2-propylsulfanylacetyl)amino]acetate?
benzyl 2-[(2-propylsulfanylacetyl)amino]acetate has a molecular weight of 281.38 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-propylsulfanylacetyl)amino]acetate is sourced from PubChem (CID 52671611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).