6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid

C18H27NO3S — CID 58275037

IUPAC6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid
SMILESCCC(=O)N(CCCCCC(=O)O)CCSCc1ccccc1
InChIInChI=1S/C18H27NO3S/c1-2-17(20)19(12-8-4-7-11-18(21)22)13-14-23-15-16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,11-15H2,1H3,(H,21,22)
InChIKeyFKJKEMAEFPDYGB-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.80
Rot. Bonds12

About 6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid

6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid (PubChem CID 58275037) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid
PubChem CID58275037
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid
SMILESCCC(=O)N(CCCCCC(=O)O)CCSCc1ccccc1
InChIInChI=1S/C18H27NO3S/c1-2-17(20)19(12-8-4-7-11-18(21)22)13-14-23-15-16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,11-15H2,1H3,(H,21,22)
InChIKeyFKJKEMAEFPDYGB-UHFFFAOYSA-N
XLogP3.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-benzylsulfanylbutanoic acid
CID 22388924
3-[pentyl-(2-phenylacetyl)amino]propanoic acid
CID 82325109
5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid
CID 118906869
2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid
CID 10496308
N,N-dihexyl-3-phenylpropanamide
CID 532921
3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
CID 59509204
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
N-benzyl-N-butylpropanamide
CID 12502571
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
5-[ethyl(2-phenylethyl)amino]-5-oxopentanoic acid
CID 54875421
15-phenylpentadecanoic acid
CID 2737151
ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
CID 169427528

Frequently Asked Questions

What is the IUPAC name of 6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid?
The IUPAC name of 6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid (CID 58275037) is 6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid?
The canonical SMILES for 6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid is CCC(=O)N(CCCCCC(=O)O)CCSCc1ccccc1.
What is the InChIKey of 6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid?
The InChIKey is FKJKEMAEFPDYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-2-17(20)19(12-8-4-7-11-18(21)22)13-14-23-15-16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,11-15H2,1H3,(H,21,22).
What are the key properties of 6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid?
6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid has a molecular weight of 337.49 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid is sourced from PubChem (CID 58275037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).