7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid

C12H23NO3S — CID 119227388

IUPAC7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
SMILESCSCC(C)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H23NO3S/c1-10(9-17-2)12(16)13-8-6-4-3-5-7-11(14)15/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyORGMTDIFFONZAH-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.14
Rot. Bonds10

About 7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid

7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid (PubChem CID 119227388) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
PubChem CID119227388
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
SMILESCSCC(C)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H23NO3S/c1-10(9-17-2)12(16)13-8-6-4-3-5-7-11(14)15/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyORGMTDIFFONZAH-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.14
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-[(4-amino-2-methylbutanoyl)amino]heptanoic acid
CID 80543842
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
6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid
CID 119220138
5-(1-methylsulfanylpropan-2-ylamino)pentanoic acid
CID 103266088
11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
CID 170598258
7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid
CID 63959937
7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid
CID 113477968
5-(2-methoxypropanoylamino)pentanoic acid
CID 115731347
3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid
CID 129183093

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid?
The IUPAC name of 7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid (CID 119227388) is 7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid?
The canonical SMILES for 7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid is CSCC(C)C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid?
The InChIKey is ORGMTDIFFONZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-10(9-17-2)12(16)13-8-6-4-3-5-7-11(14)15/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid?
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid has a molecular weight of 261.39 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid is sourced from PubChem (CID 119227388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).