2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid

C13H19N3O8 — CID 135375239

IUPAC2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid
SMILESCOC1OC(CN=[N+]=[N-])C(CC(=O)O)C(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C13H19N3O8/c1-23-13-8(4-12(21)22)6(2-10(17)18)7(3-11(19)20)9(24-13)5-15-16-14/h6-9,13H,2-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyKEHSRCCMTJODJA-UHFFFAOYSA-N
MW345.31 g/mol
LogP0.94
Rot. Bonds9

About 2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid

2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid (PubChem CID 135375239) has the molecular formula C13H19N3O8 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid
PubChem CID135375239
Molecular FormulaC13H19N3O8
Molecular Weight345.31 g/mol
Exact Mass345.12
IUPAC Name2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid
SMILESCOC1OC(CN=[N+]=[N-])C(CC(=O)O)C(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C13H19N3O8/c1-23-13-8(4-12(21)22)6(2-10(17)18)7(3-11(19)20)9(24-13)5-15-16-14/h6-9,13H,2-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyKEHSRCCMTJODJA-UHFFFAOYSA-N
XLogP0.94
TPSA179.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid?
The IUPAC name of 2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid (CID 135375239) is 2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid is COC1OC(CN=[N+]=[N-])C(CC(=O)O)C(CC(=O)O)C1CC(=O)O.
What is the InChIKey of 2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid?
The InChIKey is KEHSRCCMTJODJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O8/c1-23-13-8(4-12(21)22)6(2-10(17)18)7(3-11(19)20)9(24-13)5-15-16-14/h6-9,13H,2-5H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid?
2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid has a molecular weight of 345.31 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid is sourced from PubChem (CID 135375239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).