(2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid

C15H30N2O5 — CID 86278362

IUPAC(2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid
SMILESCOCCOCCCCCC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C15H30N2O5/c1-21-11-12-22-10-6-2-3-8-14(18)17-9-5-4-7-13(16)15(19)20/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyNPOCDVAOUKODSQ-ZDUSSCGKSA-N
MW318.41 g/mol
LogP0.91
Rot. Bonds15

About (2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid

(2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid (PubChem CID 86278362) has the molecular formula C15H30N2O5 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid
PubChem CID86278362
Molecular FormulaC15H30N2O5
Molecular Weight318.41 g/mol
Exact Mass318.22
IUPAC Name(2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid
SMILESCOCCOCCCCCC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C15H30N2O5/c1-21-11-12-22-10-6-2-3-8-14(18)17-9-5-4-7-13(16)15(19)20/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyNPOCDVAOUKODSQ-ZDUSSCGKSA-N
XLogP0.91
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid (CID 86278362) is (2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid is COCCOCCCCCC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid?
The InChIKey is NPOCDVAOUKODSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H30N2O5/c1-21-11-12-22-10-6-2-3-8-14(18)17-9-5-4-7-13(16)15(19)20/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid?
(2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid has a molecular weight of 318.41 g/mol, XLogP of 0.91, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid is sourced from PubChem (CID 86278362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).