2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid

C22H28N4O5 — CID 13041095

IUPAC2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H14N2O3.C6H14N2O2/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12;7-4-2-1-3-5(8)6(9)10/h1-9H,10-11H2,(H,19,20);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyOCOCFNMFLNFNIA-ZSCHJXSPSA-N
MW428.49 g/mol
LogP2.08
Rot. Bonds10

About 2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid

2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 13041095) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Name2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid
PubChem CID13041095
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H14N2O3.C6H14N2O2/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12;7-4-2-1-3-5(8)6(9)10/h1-9H,10-11H2,(H,19,20);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyOCOCFNMFLNFNIA-ZSCHJXSPSA-N
XLogP2.08
TPSA153.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid?
The IUPAC name of 2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid (CID 13041095) is 2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for 2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for 2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid is NCCCC[C@H](N)C(=O)O.O=C(O)COc1nn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid?
The InChIKey is OCOCFNMFLNFNIA-ZSCHJXSPSA-N. The full InChI is InChI=1S/C16H14N2O3.C6H14N2O2/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12;7-4-2-1-3-5(8)6(9)10/h1-9H,10-11H2,(H,19,20);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of 2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid?
2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 428.49 g/mol, XLogP of 2.08, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 13041095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).