ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate

C12H23NO3S — CID 60625559

IUPACethyl 4-[(2-butylsulfanylacetyl)amino]butanoate
SMILESCCCCSCC(=O)NCCCC(=O)OCC
InChIInChI=1S/C12H23NO3S/c1-3-5-9-17-10-11(14)13-8-6-7-12(15)16-4-2/h3-10H2,1-2H3,(H,13,14)
InChIKeySPNAWBQGUWJFFO-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.98
Rot. Bonds10

About ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate

ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate (PubChem CID 60625559) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-butylsulfanylacetyl)amino]butanoate
PubChem CID60625559
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nameethyl 4-[(2-butylsulfanylacetyl)amino]butanoate
SMILESCCCCSCC(=O)NCCCC(=O)OCC
InChIInChI=1S/C12H23NO3S/c1-3-5-9-17-10-11(14)13-8-6-7-12(15)16-4-2/h3-10H2,1-2H3,(H,13,14)
InChIKeySPNAWBQGUWJFFO-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.98
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

2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60920763
ethyl 4-(pentanoylamino)butanoate
CID 60654722
N-butyl-2-octylsulfanylacetamide
CID 4583267
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
ethyl 5-(butanoylamino)pentanoate
CID 131842627
N-butyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66127230
2-(2-aminoethylsulfanyl)-N-pentylacetamide
CID 84556648
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
CID 119726258
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate (CID 60625559) is ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate is CCCCSCC(=O)NCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate?
The InChIKey is SPNAWBQGUWJFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-5-9-17-10-11(14)13-8-6-7-12(15)16-4-2/h3-10H2,1-2H3,(H,13,14).
What are the key properties of ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate?
ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate has a molecular weight of 261.39 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate is sourced from PubChem (CID 60625559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).