2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid

C14H24N8O6 — CID 90390462

IUPAC2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid
SMILES[N-]=[N+]=NCCCOC(=O)NCCCCC(NC(=O)OCCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C14H24N8O6/c15-21-18-7-3-9-27-13(25)17-6-2-1-5-11(12(23)24)20-14(26)28-10-4-8-19-22-16/h11H,1-10H2,(H,17,25)(H,20,26)(H,23,24)
InChIKeyORVZSOODZOKDEZ-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.46
Rot. Bonds15

About 2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid

2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid (PubChem CID 90390462) has the molecular formula C14H24N8O6 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid
PubChem CID90390462
Molecular FormulaC14H24N8O6
Molecular Weight400.40 g/mol
Exact Mass400.18
IUPAC Name2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid
SMILES[N-]=[N+]=NCCCOC(=O)NCCCCC(NC(=O)OCCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C14H24N8O6/c15-21-18-7-3-9-27-13(25)17-6-2-1-5-11(12(23)24)20-14(26)28-10-4-8-19-22-16/h11H,1-10H2,(H,17,25)(H,20,26)(H,23,24)
InChIKeyORVZSOODZOKDEZ-UHFFFAOYSA-N
XLogP2.46
TPSA211.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

(2R)-6-amino-2-(2-azidoethoxycarbonylamino)hexanoic acid
CID 156538701
2,6-bis(2-hydroxyethoxycarbonylamino)hexanoic acid
CID 177147686
2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate
CID 167653306
(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid
CID 131740374
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid
CID 90390791
(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid
CID 141454494
[1-amino-5-(2-azidoethoxycarbonylamino)pentyl] formate
CID 122607485
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid?
The IUPAC name of 2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid (CID 90390462) is 2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid?
The canonical SMILES for 2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid is [N-]=[N+]=NCCCOC(=O)NCCCCC(NC(=O)OCCCN=[N+]=[N-])C(=O)O.
What is the InChIKey of 2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid?
The InChIKey is ORVZSOODZOKDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N8O6/c15-21-18-7-3-9-27-13(25)17-6-2-1-5-11(12(23)24)20-14(26)28-10-4-8-19-22-16/h11H,1-10H2,(H,17,25)(H,20,26)(H,23,24).
What are the key properties of 2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid?
2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid has a molecular weight of 400.40 g/mol, XLogP of 2.46, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 90390462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).