cyanomethyl (2S)-2-aminohexanoate

C8H14N2O2 — CID 175767502

IUPACcyanomethyl (2S)-2-aminohexanoate
SMILESCCCC[C@H](N)C(=O)OCC#N
InChIInChI=1S/C8H14N2O2/c1-2-3-4-7(10)8(11)12-6-5-9/h7H,2-4,6,10H2,1H3/t7-/m0/s1
InChIKeyGVXHUPXIFDHESR-ZETCQYMHSA-N
MW170.21 g/mol
LogP0.57
Rot. Bonds5

About cyanomethyl (2S)-2-aminohexanoate

cyanomethyl (2S)-2-aminohexanoate (PubChem CID 175767502) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is cyanomethyl (2S)-2-aminohexanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-aminohexanoate
PubChem CID175767502
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namecyanomethyl (2S)-2-aminohexanoate
SMILESCCCC[C@H](N)C(=O)OCC#N
InChIInChI=1S/C8H14N2O2/c1-2-3-4-7(10)8(11)12-6-5-9/h7H,2-4,6,10H2,1H3/t7-/m0/s1
InChIKeyGVXHUPXIFDHESR-ZETCQYMHSA-N
XLogP0.57
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-aminohexanoate?
The IUPAC name of cyanomethyl (2S)-2-aminohexanoate (CID 175767502) is cyanomethyl (2S)-2-aminohexanoate.
What is the SMILES notation for cyanomethyl (2S)-2-aminohexanoate?
The canonical SMILES for cyanomethyl (2S)-2-aminohexanoate is CCCC[C@H](N)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2S)-2-aminohexanoate?
The InChIKey is GVXHUPXIFDHESR-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-2-3-4-7(10)8(11)12-6-5-9/h7H,2-4,6,10H2,1H3/t7-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-aminohexanoate?
cyanomethyl (2S)-2-aminohexanoate has a molecular weight of 170.21 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-aminohexanoate is sourced from PubChem (CID 175767502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).