methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate

C11H23NO2S — CID 115720151

IUPACmethyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate
SMILESCCC(CC)NCCSCCC(=O)OC
InChIInChI=1S/C11H23NO2S/c1-4-10(5-2)12-7-9-15-8-6-11(13)14-3/h10,12H,4-9H2,1-3H3
InChIKeyRRMAKFSPYZXTPW-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.06
Rot. Bonds9

About methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate

methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate (PubChem CID 115720151) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate
PubChem CID115720151
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Namemethyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate
SMILESCCC(CC)NCCSCCC(=O)OC
InChIInChI=1S/C11H23NO2S/c1-4-10(5-2)12-7-9-15-8-6-11(13)14-3/h10,12H,4-9H2,1-3H3
InChIKeyRRMAKFSPYZXTPW-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.06
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

methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate
CID 115907421
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
(4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid
CID 87856835
methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate
CID 115653965
methyl 3-[2-[(3S)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
CID 124652859
methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
CID 124652860
methyl 3-[2-(3-bromobutylsulfanyl)ethylsulfanyl]propanoate
CID 76684886
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 3-(2-isocyanoethylsulfanyl)propanoate
CID 100961877
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate?
The IUPAC name of methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate (CID 115720151) is methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate is CCC(CC)NCCSCCC(=O)OC.
What is the InChIKey of methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate?
The InChIKey is RRMAKFSPYZXTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-4-10(5-2)12-7-9-15-8-6-11(13)14-3/h10,12H,4-9H2,1-3H3.
What are the key properties of methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate?
methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate has a molecular weight of 233.38 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate is sourced from PubChem (CID 115720151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).