6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid

C16H28N4O6 — CID 176815937

IUPAC6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid
SMILES[N-]=[N+]=NCCCCCC(=O)NC(CCCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C16H28N4O6/c17-20-18-10-5-1-2-7-14(21)19-13(6-3-4-8-15(22)23)12-26-11-9-16(24)25/h13H,1-12H2,(H,19,21)(H,22,23)(H,24,25)
InChIKeyHYUSKBDPOSYXDS-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.48
Rot. Bonds17

About 6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid

6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid (PubChem CID 176815937) has the molecular formula C16H28N4O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid.

Molecular Properties

Compound Name6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid
PubChem CID176815937
Molecular FormulaC16H28N4O6
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC Name6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid
SMILES[N-]=[N+]=NCCCCCC(=O)NC(CCCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C16H28N4O6/c17-20-18-10-5-1-2-7-14(21)19-13(6-3-4-8-15(22)23)12-26-11-9-16(24)25/h13H,1-12H2,(H,19,21)(H,22,23)(H,24,25)
InChIKeyHYUSKBDPOSYXDS-UHFFFAOYSA-N
XLogP2.48
TPSA161.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

9-azidononanoic acid
CID 15230549
4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide
CID 59248185
6-azido-N-propan-2-ylhexanamide
CID 151413918
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 164811259
18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 134363532
5-(6-azidohexylamino)-5-oxopentanoic acid
CID 58992347
18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid
CID 121333126
9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid
CID 71415512
9-azidononanoic acid;9-bromononanoic acid
CID 160878363
9-aminononanoic acid;9-azidononanoic acid
CID 159969853

Frequently Asked Questions

What is the IUPAC name of 6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid?
The IUPAC name of 6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid (CID 176815937) is 6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid.
What is the SMILES notation for 6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid?
The canonical SMILES for 6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid is [N-]=[N+]=NCCCCCC(=O)NC(CCCCC(=O)O)COCCC(=O)O.
What is the InChIKey of 6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid?
The InChIKey is HYUSKBDPOSYXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O6/c17-20-18-10-5-1-2-7-14(21)19-13(6-3-4-8-15(22)23)12-26-11-9-16(24)25/h13H,1-12H2,(H,19,21)(H,22,23)(H,24,25).
What are the key properties of 6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid?
6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid has a molecular weight of 372.42 g/mol, XLogP of 2.48, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid is sourced from PubChem (CID 176815937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).