6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid

C13H25NO3S — CID 119220138

IUPAC6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid
SMILESCCSC(C(=O)NCCCCCC(=O)O)C(C)C
InChIInChI=1S/C13H25NO3S/c1-4-18-12(10(2)3)13(17)14-9-7-5-6-8-11(15)16/h10,12H,4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyRVNOVBWILJGDFZ-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.53
Rot. Bonds10

About 6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid

6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid (PubChem CID 119220138) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid
PubChem CID119220138
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid
SMILESCCSC(C(=O)NCCCCCC(=O)O)C(C)C
InChIInChI=1S/C13H25NO3S/c1-4-18-12(10(2)3)13(17)14-9-7-5-6-8-11(15)16/h10,12H,4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyRVNOVBWILJGDFZ-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388
12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 129089614
6-(2,3-dimethylpentanoylamino)hexanoic acid
CID 120522549
14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid
CID 129089504
12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 89495848
8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid
CID 89495837
11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
CID 170598258
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
7-(2-propylpentanoylamino)heptanoic acid
CID 82985548
7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
CID 61172355
6-(2-butyloctanoylamino)hexanoic acid
CID 175445274

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid?
The IUPAC name of 6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid (CID 119220138) is 6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid is CCSC(C(=O)NCCCCCC(=O)O)C(C)C.
What is the InChIKey of 6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid?
The InChIKey is RVNOVBWILJGDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-4-18-12(10(2)3)13(17)14-9-7-5-6-8-11(15)16/h10,12H,4-9H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid?
6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid has a molecular weight of 275.41 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid is sourced from PubChem (CID 119220138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).