ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate

C13H25NO3S — CID 54900902

IUPACethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate
SMILESCCCCSCC(=O)N(CC(=O)OCC)C(C)C
InChIInChI=1S/C13H25NO3S/c1-5-7-8-18-10-12(15)14(11(3)4)9-13(16)17-6-2/h11H,5-10H2,1-4H3
InChIKeyBKJZMMFZXTZJJR-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.32
Rot. Bonds9

About ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate

ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate (PubChem CID 54900902) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate
PubChem CID54900902
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nameethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate
SMILESCCCCSCC(=O)N(CC(=O)OCC)C(C)C
InChIInChI=1S/C13H25NO3S/c1-5-7-8-18-10-12(15)14(11(3)4)9-13(16)17-6-2/h11H,5-10H2,1-4H3
InChIKeyBKJZMMFZXTZJJR-UHFFFAOYSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid
CID 60831611
ethyl 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetate
CID 61022067
2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid
CID 60827913
ethyl 2-[(2-fluoroacetyl)-propan-2-ylamino]acetate
CID 170383647
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
ethyl 2-[(2-butoxy-2-oxoethyl)-propan-2-ylamino]acetate
CID 62026057
2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-oxoethoxy]acetic acid
CID 61327891
ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate
CID 170570680
(2S)-2-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]hexanoic acid
CID 107145838
propan-2-yl 2-butylsulfanylacetate
CID 60716789
ethyl 2-[(3-amino-2-methylbutanoyl)-propan-2-ylamino]acetate
CID 113416241
3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid
CID 114897747

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate (CID 54900902) is ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate is CCCCSCC(=O)N(CC(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate?
The InChIKey is BKJZMMFZXTZJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-5-7-8-18-10-12(15)14(11(3)4)9-13(16)17-6-2/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate?
ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate has a molecular weight of 275.41 g/mol, XLogP of 2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 54900902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).