2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate

C8H18N3O3+ — CID 7022319

IUPAC2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate
SMILES[NH3+]CCCC[C@H]([NH3+])C(=O)NCC(=O)[O-]
InChIInChI=1S/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/p+1/t6-/m0/s1
InChIKeyHGNRJCINZYHNOU-LURJTMIESA-O
MW204.25 g/mol
LogP-4.12
Rot. Bonds7

About 2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate

2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate (PubChem CID 7022319) has the molecular formula C8H18N3O3+ and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate
PubChem CID7022319
Molecular FormulaC8H18N3O3+
Molecular Weight204.25 g/mol
Exact Mass204.13
IUPAC Name2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate
SMILES[NH3+]CCCC[C@H]([NH3+])C(=O)NCC(=O)[O-]
InChIInChI=1S/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/p+1/t6-/m0/s1
InChIKeyHGNRJCINZYHNOU-LURJTMIESA-O
XLogP-4.12
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-4.12
H-Bond Donors ≤ 53
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 2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate?
The IUPAC name of 2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate (CID 7022319) is 2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate?
The canonical SMILES for 2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate is [NH3+]CCCC[C@H]([NH3+])C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate?
The InChIKey is HGNRJCINZYHNOU-LURJTMIESA-O. The full InChI is InChI=1S/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/p+1/t6-/m0/s1.
What are the key properties of 2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate?
2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate has a molecular weight of 204.25 g/mol, XLogP of -4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate is sourced from PubChem (CID 7022319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).