ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate

C13H29NO3S — CID 142303455

IUPACethane;methyl 4-acetamido-3-ethylsulfanylbutanoate
SMILESCC.CC.CCSC(CNC(C)=O)CC(=O)OC
InChIInChI=1S/C9H17NO3S.2C2H6/c1-4-14-8(5-9(12)13-3)6-10-7(2)11;2*1-2/h8H,4-6H2,1-3H3,(H,10,11);2*1-2H3
InChIKeyMURUEGQEDDWUDH-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.86
Rot. Bonds6

About ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate

ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate (PubChem CID 142303455) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate.

Molecular Properties

Compound Nameethane;methyl 4-acetamido-3-ethylsulfanylbutanoate
PubChem CID142303455
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Nameethane;methyl 4-acetamido-3-ethylsulfanylbutanoate
SMILESCC.CC.CCSC(CNC(C)=O)CC(=O)OC
InChIInChI=1S/C9H17NO3S.2C2H6/c1-4-14-8(5-9(12)13-3)6-10-7(2)11;2*1-2/h8H,4-6H2,1-3H3,(H,10,11);2*1-2H3
InChIKeyMURUEGQEDDWUDH-UHFFFAOYSA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 661108
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Methyl 2-[2-[5-(4-isocyanobutanoylamino)pentylamino]-2-oxoethyl]sulfanylacetate
CID 134853410
Methyl 3-(butylcarbamoylsulfanyl)propanoate
CID 335917
4-[(2-{[2-(Ethylsulfanyl)ethyl]sulfanyl}ethyl)amino]-4-oxobutanoic acid
CID 13725270
Methyl 3-(2-acetamidoethylsulfanyl)propanoate
CID 20768542
S-(2-Butanamidoethyl) butanethioate
CID 22222168
Ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate
CID 22973197
S-ethyl 4-(ethoxycarbonylamino)butanethioate
CID 54066959
Ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate
CID 57057666
4-methoxy-N-(2-methylsulfanylethyl)butanamide
CID 59404541

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate?
The IUPAC name of ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate (CID 142303455) is ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate.
What is the SMILES notation for ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate?
The canonical SMILES for ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate is CC.CC.CCSC(CNC(C)=O)CC(=O)OC.
What is the InChIKey of ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate?
The InChIKey is MURUEGQEDDWUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S.2C2H6/c1-4-14-8(5-9(12)13-3)6-10-7(2)11;2*1-2/h8H,4-6H2,1-3H3,(H,10,11);2*1-2H3.
What are the key properties of ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate?
ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate has a molecular weight of 279.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-acetamido-3-ethylsulfanylbutanoate is sourced from PubChem (CID 142303455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).