ethyl 4-butylsulfanyl-2-(propylamino)butanoate

C13H27NO2S — CID 63034100

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

About ethyl 4-butylsulfanyl-2-(propylamino)butanoate

ethyl 4-butylsulfanyl-2-(propylamino)butanoate (PubChem CID 63034100) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is ethyl 4-butylsulfanyl-2-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-butylsulfanyl-2-(propylamino)butanoate
PubChem CID63034100
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Nameethyl 4-butylsulfanyl-2-(propylamino)butanoate
SMILESCCCCSCCC(NCCC)C(=O)OCC
InChIInChI=1S/C13H27NO2S/c1-4-7-10-17-11-8-12(14-9-5-2)13(15)16-6-3/h12,14H,4-11H2,1-3H3
InChIKeyJUOPCPOQXFSVFA-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 3-pentylsulfanyl-2-(propylamino)propanoate
CID 107755402
ethyl 2-(propylamino)pentanoate
CID 21021838
methyl 4-butylsulfanyl-2-(ethylamino)butanoate
CID 63034459
4-pentylsulfanyl-2-(propylamino)butanoic acid
CID 107755541
ethyl 2-(ethylamino)-4-propylsulfanylbutanoate
CID 63035701
ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
CID 151544436
ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate
CID 116504431
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate
CID 63035411
ethyl 2-(ethylamino)-4-propan-2-ylsulfanylbutanoate
CID 63033263
methyl 2-(propylamino)octanoate
CID 60795997

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butylsulfanyl-2-(propylamino)butanoate?
The IUPAC name of ethyl 4-butylsulfanyl-2-(propylamino)butanoate (CID 63034100) is ethyl 4-butylsulfanyl-2-(propylamino)butanoate.
What is the SMILES notation for ethyl 4-butylsulfanyl-2-(propylamino)butanoate?
The canonical SMILES for ethyl 4-butylsulfanyl-2-(propylamino)butanoate is CCCCSCCC(NCCC)C(=O)OCC.
What is the InChIKey of ethyl 4-butylsulfanyl-2-(propylamino)butanoate?
The InChIKey is JUOPCPOQXFSVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-4-7-10-17-11-8-12(14-9-5-2)13(15)16-6-3/h12,14H,4-11H2,1-3H3.
What are the key properties of ethyl 4-butylsulfanyl-2-(propylamino)butanoate?
ethyl 4-butylsulfanyl-2-(propylamino)butanoate 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 4-butylsulfanyl-2-(propylamino)butanoate is sourced from PubChem (CID 63034100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).