ethyl 3-pentylsulfanyl-2-(propylamino)propanoate

C13H27NO2S — CID 107755402

IUPACethyl 3-pentylsulfanyl-2-(propylamino)propanoate
SMILESCCCCCSCC(NCCC)C(=O)OCC
InChIInChI=1S/C13H27NO2S/c1-4-7-8-10-17-11-12(14-9-5-2)13(15)16-6-3/h12,14H,4-11H2,1-3H3
InChIKeyNWRBNFZRLDXMND-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.84
Rot. Bonds11

About ethyl 3-pentylsulfanyl-2-(propylamino)propanoate

ethyl 3-pentylsulfanyl-2-(propylamino)propanoate (PubChem CID 107755402) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is ethyl 3-pentylsulfanyl-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-pentylsulfanyl-2-(propylamino)propanoate
PubChem CID107755402
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Nameethyl 3-pentylsulfanyl-2-(propylamino)propanoate
SMILESCCCCCSCC(NCCC)C(=O)OCC
InChIInChI=1S/C13H27NO2S/c1-4-7-8-10-17-11-12(14-9-5-2)13(15)16-6-3/h12,14H,4-11H2,1-3H3
InChIKeyNWRBNFZRLDXMND-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.84
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

ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate
CID 107755529
ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107755655
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107771748
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
ethyl 2-(propylamino)butanoate
CID 60795885
4-pentylsulfanyl-2-(propylamino)butanoic acid
CID 107755541
ethyl 2-(propylamino)pentanoate
CID 21021838
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
methyl 2-bromo-3-pentylsulfanylpropanoate
CID 107746184

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pentylsulfanyl-2-(propylamino)propanoate?
The IUPAC name of ethyl 3-pentylsulfanyl-2-(propylamino)propanoate (CID 107755402) is ethyl 3-pentylsulfanyl-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-pentylsulfanyl-2-(propylamino)propanoate?
The canonical SMILES for ethyl 3-pentylsulfanyl-2-(propylamino)propanoate is CCCCCSCC(NCCC)C(=O)OCC.
What is the InChIKey of ethyl 3-pentylsulfanyl-2-(propylamino)propanoate?
The InChIKey is NWRBNFZRLDXMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-4-7-8-10-17-11-12(14-9-5-2)13(15)16-6-3/h12,14H,4-11H2,1-3H3.
What are the key properties of ethyl 3-pentylsulfanyl-2-(propylamino)propanoate?
ethyl 3-pentylsulfanyl-2-(propylamino)propanoate has a molecular weight of 261.43 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pentylsulfanyl-2-(propylamino)propanoate is sourced from PubChem (CID 107755402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).