2-methylsulfanylethyl 2-(butanoylamino)acetate

C9H17NO3S — CID 78862309

IUPAC2-methylsulfanylethyl 2-(butanoylamino)acetate
SMILESCCCC(=O)NCC(=O)OCCSC
InChIInChI=1S/C9H17NO3S/c1-3-4-8(11)10-7-9(12)13-5-6-14-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyBGTSFIQNDCIISQ-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.81
Rot. Bonds7

About 2-methylsulfanylethyl 2-(butanoylamino)acetate

2-methylsulfanylethyl 2-(butanoylamino)acetate (PubChem CID 78862309) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-(butanoylamino)acetate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2-(butanoylamino)acetate
PubChem CID78862309
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-methylsulfanylethyl 2-(butanoylamino)acetate
SMILESCCCC(=O)NCC(=O)OCCSC
InChIInChI=1S/C9H17NO3S/c1-3-4-8(11)10-7-9(12)13-5-6-14-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyBGTSFIQNDCIISQ-UHFFFAOYSA-N
XLogP0.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.81
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

butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995
[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate
CID 20643821
ethyl 2-(pentanoylamino)acetate
CID 4279931
(2-methylcyclopropyl)methyl 2-(butanoylamino)acetate
CID 71878693
2-methylsulfanylethyl 2-hydroxyacetate
CID 127010328
N-(2-amino-2-oxoethyl)-3-methylsulfanylpropanamide
CID 60668278
methyl 3-[[2-(butanoylamino)acetyl]amino]propanoate
CID 60521395
3-methylsulfanyl-N-propylpropanamide
CID 60637635
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723
[4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium
CID 163379898
ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
CID 60637595
4-[2-(propanoylamino)acetyl]oxybutanoic acid
CID 126720921

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 2-(butanoylamino)acetate?
The IUPAC name of 2-methylsulfanylethyl 2-(butanoylamino)acetate (CID 78862309) is 2-methylsulfanylethyl 2-(butanoylamino)acetate.
What is the SMILES notation for 2-methylsulfanylethyl 2-(butanoylamino)acetate?
The canonical SMILES for 2-methylsulfanylethyl 2-(butanoylamino)acetate is CCCC(=O)NCC(=O)OCCSC.
What is the InChIKey of 2-methylsulfanylethyl 2-(butanoylamino)acetate?
The InChIKey is BGTSFIQNDCIISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-4-8(11)10-7-9(12)13-5-6-14-2/h3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-methylsulfanylethyl 2-(butanoylamino)acetate?
2-methylsulfanylethyl 2-(butanoylamino)acetate has a molecular weight of 219.31 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 2-(butanoylamino)acetate is sourced from PubChem (CID 78862309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).