4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate

C20H22N4O6 — CID 122525081

IUPAC4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate
SMILESCOC(=O)C(CC(=O)OCN=[N+]=[N-])NC(=O)C(C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C20H22N4O6/c1-12(13-4-5-15-9-16(28-2)7-6-14(15)8-13)19(26)23-17(20(27)29-3)10-18(25)30-11-22-24-21/h4-9,12,17H,10-11H2,1-3H3,(H,23,26)
InChIKeyKZEFHCNKUJKZNC-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.81
Rot. Bonds9

About 4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate

4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate (PubChem CID 122525081) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate.

Molecular Properties

Compound Name4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate
PubChem CID122525081
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate
SMILESCOC(=O)C(CC(=O)OCN=[N+]=[N-])NC(=O)C(C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C20H22N4O6/c1-12(13-4-5-15-9-16(28-2)7-6-14(15)8-13)19(26)23-17(20(27)29-3)10-18(25)30-11-22-24-21/h4-9,12,17H,10-11H2,1-3H3,(H,23,26)
InChIKeyKZEFHCNKUJKZNC-UHFFFAOYSA-N
XLogP2.81
TPSA139.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]-4-methylpentanoate
CID 14178708
N-[(2S)-1-aminopropan-2-yl]-2-(6-methoxynaphthalen-2-yl)propanamide;hydrochloride
CID 120507302
butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate
CID 118859513
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide
CID 39951625
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(2S)-pentan-2-yl]propanamide
CID 95247403
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 39951624
(2S)-N-hydroxy-2-(6-methoxynaphthalen-2-yl)propanamide
CID 92850098
methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
CID 59487585
(2S)-N-(2-hydroxypropyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 110901591
methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
CID 123840475
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(2-methylbutan-2-yl)propanamide
CID 54790218
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethylphosphonic acid
CID 10031094

Frequently Asked Questions

What is the IUPAC name of 4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate?
The IUPAC name of 4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate (CID 122525081) is 4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate.
What is the SMILES notation for 4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate?
The canonical SMILES for 4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate is COC(=O)C(CC(=O)OCN=[N+]=[N-])NC(=O)C(C)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate?
The InChIKey is KZEFHCNKUJKZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-12(13-4-5-15-9-16(28-2)7-6-14(15)8-13)19(26)23-17(20(27)29-3)10-18(25)30-11-22-24-21/h4-9,12,17H,10-11H2,1-3H3,(H,23,26).
What are the key properties of 4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate?
4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate has a molecular weight of 414.42 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(azidomethyl) 1-O-methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]butanedioate is sourced from PubChem (CID 122525081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).