6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C17H22N4O8 — CID 159412807

IUPAC6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1cc(NC(=O)CCCN=[N+]=[N-])ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C17H22N4O8/c1-8-7-9(20-11(22)3-2-6-19-21-18)4-5-10(8)28-17-14(25)12(23)13(24)15(29-17)16(26)27/h4-5,7,12-15,17,23-25H,2-3,6H2,1H3,(H,20,22)(H,26,27)
InChIKeyMNXRSTSWCAZOTP-UHFFFAOYSA-N
MW410.38 g/mol
LogP0.30
Rot. Bonds8

About 6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 159412807) has the molecular formula C17H22N4O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is 6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID159412807
Molecular FormulaC17H22N4O8
Molecular Weight410.38 g/mol
Exact Mass410.14
IUPAC Name6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1cc(NC(=O)CCCN=[N+]=[N-])ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C17H22N4O8/c1-8-7-9(20-11(22)3-2-6-19-21-18)4-5-10(8)28-17-14(25)12(23)13(24)15(29-17)16(26)27/h4-5,7,12-15,17,23-25H,2-3,6H2,1H3,(H,20,22)(H,26,27)
InChIKeyMNXRSTSWCAZOTP-UHFFFAOYSA-N
XLogP0.30
TPSA194.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 142554219
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid
CID 163519328
methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate
CID 129180852
4-azido-N-(3-methylphenyl)butanamide
CID 61373304
4-azido-N-(4-methylsulfanylphenyl)butanamide
CID 42611968
CID 159596669
CID 159596669
(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 166799703
6-[4-(4-azidobutanoylamino)-2-(difluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2R,3R,4R,5S,6R)-6-[4-[2-(6-azidohexanoylamino)pent-4-ynoylamino]-2-(difluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-[2-(6-azidohexanoylamino)pent-4-ynoylamino]-2-(difluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2R,3R,4R,5S,6R)-6-[4-[2-[[2-[2-[2-(azidomethoxy)ethoxy]ethoxy]acetyl]amino]hex-5-ynoylamino]-2-(difluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-[2-[[2-[2-[2-(azidomethoxy)ethoxy]ethoxy]acetyl]amino]hex-5-ynoylamino]-2-(difluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2R,3R,4R,5S,6R)-6-[4-[[3-azido-2-(oct-7-ynoylamino)propanoyl]amino]-2-(difluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-[[3-azido-2-(oct-7-ynoylamino)propanoyl]amino]-2-(difluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2R,3R,4R,5S,6R)-6-[4-[[4-azido-2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]butanoyl]amino]-2-(difluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[4-[[4-azido-2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]butanoyl]amino]-2-(difluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[2-(difluoromethyl)-4-(hex-5-ynoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 167680783
6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162024797
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 129176071
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxyacetyl)amino]phenoxy]oxane-2-carboxylic acid
CID 156960852

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 159412807) is 6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1cc(NC(=O)CCCN=[N+]=[N-])ccc1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is MNXRSTSWCAZOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O8/c1-8-7-9(20-11(22)3-2-6-19-21-18)4-5-10(8)28-17-14(25)12(23)13(24)15(29-17)16(26)27/h4-5,7,12-15,17,23-25H,2-3,6H2,1H3,(H,20,22)(H,26,27).
What are the key properties of 6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 410.38 g/mol, XLogP of 0.30, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 159412807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).