(2S)-6-acetamido-2-azaniumylhexanoate

C8H16N2O3 — CID 6991978

IUPAC(2S)-6-acetamido-2-azaniumylhexanoate
SMILESCC(=O)NCCCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyDTERQYGMUDWYAZ-ZETCQYMHSA-N
MW188.23 g/mol
LogP-2.35
Rot. Bonds6

About (2S)-6-acetamido-2-azaniumylhexanoate

(2S)-6-acetamido-2-azaniumylhexanoate (PubChem CID 6991978) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2S)-6-acetamido-2-azaniumylhexanoate.

Molecular Properties

Compound Name(2S)-6-acetamido-2-azaniumylhexanoate
PubChem CID6991978
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name(2S)-6-acetamido-2-azaniumylhexanoate
SMILESCC(=O)NCCCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyDTERQYGMUDWYAZ-ZETCQYMHSA-N
XLogP-2.35
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-2.35
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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Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetamido-2-azaniumylhexanoate?
The IUPAC name of (2S)-6-acetamido-2-azaniumylhexanoate (CID 6991978) is (2S)-6-acetamido-2-azaniumylhexanoate.
What is the SMILES notation for (2S)-6-acetamido-2-azaniumylhexanoate?
The canonical SMILES for (2S)-6-acetamido-2-azaniumylhexanoate is CC(=O)NCCCC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-6-acetamido-2-azaniumylhexanoate?
The InChIKey is DTERQYGMUDWYAZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-6-acetamido-2-azaniumylhexanoate?
(2S)-6-acetamido-2-azaniumylhexanoate has a molecular weight of 188.23 g/mol, XLogP of -2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-acetamido-2-azaniumylhexanoate is sourced from PubChem (CID 6991978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).