ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate

C20H24N2O6 — CID 10715305

IUPACethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate
SMILESCCOC(=O)[C@H](CC)NC(=O)[C@H](CCCC=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O6/c1-3-15(20(27)28-4-2)21-17(24)16(11-7-8-12-23)22-18(25)13-9-5-6-10-14(13)19(22)26/h5-6,9-10,12,15-16H,3-4,7-8,11H2,1-2H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyBKDGMDCXYWWAGL-HOTGVXAUSA-N
MW388.42 g/mol
LogP1.48
Rot. Bonds10

About ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate

ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate (PubChem CID 10715305) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate
PubChem CID10715305
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Nameethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate
SMILESCCOC(=O)[C@H](CC)NC(=O)[C@H](CCCC=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O6/c1-3-15(20(27)28-4-2)21-17(24)16(11-7-8-12-23)22-18(25)13-9-5-6-10-14(13)19(22)26/h5-6,9-10,12,15-16H,3-4,7-8,11H2,1-2H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyBKDGMDCXYWWAGL-HOTGVXAUSA-N
XLogP1.48
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate
CID 11132496
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate
CID 10961092
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate
CID 131720213
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
(2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 70273266
methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate
CID 139615150
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028
(2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid
CID 54194266

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate (CID 10715305) is ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate is CCOC(=O)[C@H](CC)NC(=O)[C@H](CCCC=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate?
The InChIKey is BKDGMDCXYWWAGL-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-3-15(20(27)28-4-2)21-17(24)16(11-7-8-12-23)22-18(25)13-9-5-6-10-14(13)19(22)26/h5-6,9-10,12,15-16H,3-4,7-8,11H2,1-2H3,(H,21,24)/t15-,16-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate?
ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate has a molecular weight of 388.42 g/mol, XLogP of 1.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate is sourced from PubChem (CID 10715305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).