6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid

C12H20N2O3S — CID 65284856

IUPAC6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)CSCC#N
InChIInChI=1S/C12H20N2O3S/c1-9(12(16)17)4-3-5-10(2)14-11(15)8-18-7-6-13/h9-10H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCGFXSHNZYINSTF-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.64
Rot. Bonds9

About 6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid

6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid (PubChem CID 65284856) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid
PubChem CID65284856
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)CSCC#N
InChIInChI=1S/C12H20N2O3S/c1-9(12(16)17)4-3-5-10(2)14-11(15)8-18-7-6-13/h9-10H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCGFXSHNZYINSTF-UHFFFAOYSA-N
XLogP1.64
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 78972935
(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 61131350
2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 43355391
2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103782079
2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid
CID 79271455
2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79253051
(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931669
6-(3-aminobutanoylamino)-2-methylheptanoic acid
CID 65286233
2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid
CID 114627693
2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914364
2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide
CID 115767153
2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919822

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid?
The IUPAC name of 6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid (CID 65284856) is 6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid?
The canonical SMILES for 6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)CSCC#N.
What is the InChIKey of 6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid?
The InChIKey is CGFXSHNZYINSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9(12(16)17)4-3-5-10(2)14-11(15)8-18-7-6-13/h9-10H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid?
6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid has a molecular weight of 272.37 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid is sourced from PubChem (CID 65284856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).