ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate

C13H25NO3S — CID 22973197

IUPACethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCNC(=O)C(C)C)CCSC
InChIInChI=1S/C13H25NO3S/c1-5-17-13(16)11(7-9-18-4)6-8-14-12(15)10(2)3/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeyYCWWEUKRFAHKCM-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.08
Rot. Bonds9

About ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate

ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate (PubChem CID 22973197) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate
PubChem CID22973197
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nameethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCNC(=O)C(C)C)CCSC
InChIInChI=1S/C13H25NO3S/c1-5-17-13(16)11(7-9-18-4)6-8-14-12(15)10(2)3/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeyYCWWEUKRFAHKCM-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-methylpropylsulfanyl)propyl]oxane-4-carboxamide
CID 71967457
Methyl 4-(3-methylsulfanylpropylcarbamoyl)piperidine-1-carboxylate
CID 57939462
Ethyl 4-(methylsulfanyl)piperidine-4-carboxylate
CID 66977254
Ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate
CID 142303455
Methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate
CID 153281870
Methyl 4-acetamido-3-(2-methylpropylsulfanyl)butanoate
CID 156449797
N-(3-methylsulfanylpropyl)oxane-4-carboxamide
CID 175617397
Ethyl 4-[[2-(2-aminoethylsulfanyl)acetyl]amino]butanoate
CID 43249311
Methyl 1-[2-(2-aminoethylsulfanyl)acetyl]piperidine-4-carboxylate
CID 43249328
Ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate
CID 43403858
Ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate
CID 43404235
Ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 43423595

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate (CID 22973197) is ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate is CCOC(=O)C(CCNC(=O)C(C)C)CCSC.
What is the InChIKey of ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate?
The InChIKey is YCWWEUKRFAHKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-5-17-13(16)11(7-9-18-4)6-8-14-12(15)10(2)3/h10-11H,5-9H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate?
ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate has a molecular weight of 275.41 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate is sourced from PubChem (CID 22973197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).