methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate

C21H28N2O8 — CID 131720213

IUPACmethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate
SMILESCOC(=O)C(CCCC(OC)OC)NC(=O)C(CCO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H28N2O8/c1-29-17(30-2)10-6-9-15(21(28)31-3)22-18(25)16(11-12-24)23-19(26)13-7-4-5-8-14(13)20(23)27/h4-5,7-8,15-17,24H,6,9-12H2,1-3H3,(H,22,25)
InChIKeyRYKZVAGSIJZGJY-UHFFFAOYSA-N
MW436.46 g/mol
LogP0.48
Rot. Bonds12

About methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate

methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate (PubChem CID 131720213) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate
PubChem CID131720213
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate
SMILESCOC(=O)C(CCCC(OC)OC)NC(=O)C(CCO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H28N2O8/c1-29-17(30-2)10-6-9-15(21(28)31-3)22-18(25)16(11-12-24)23-19(26)13-7-4-5-8-14(13)20(23)27/h4-5,7-8,15-17,24H,6,9-12H2,1-3H3,(H,22,25)
InChIKeyRYKZVAGSIJZGJY-UHFFFAOYSA-N
XLogP0.48
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate
CID 10961092
(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864
methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate
CID 139615150
(2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 70273266
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate
CID 10715305
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl 2-(1,3-dioxoisoindol-2-yl)-7,7,7-trifluoro-6-hydroxyheptanoate
CID 146517907
ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate
CID 11132496
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate?
The IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate (CID 131720213) is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate.
What is the SMILES notation for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate?
The canonical SMILES for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate is COC(=O)C(CCCC(OC)OC)NC(=O)C(CCO)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate?
The InChIKey is RYKZVAGSIJZGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O8/c1-29-17(30-2)10-6-9-15(21(28)31-3)22-18(25)16(11-12-24)23-19(26)13-7-4-5-8-14(13)20(23)27/h4-5,7-8,15-17,24H,6,9-12H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate?
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate has a molecular weight of 436.46 g/mol, XLogP of 0.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate is sourced from PubChem (CID 131720213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).