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

C19H22N2O6 — CID 11132496

IUPACethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@H](CCCC=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O6/c1-3-27-19(26)12(2)20-16(23)15(10-6-7-11-22)21-17(24)13-8-4-5-9-14(13)18(21)25/h4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,20,23)/t12-,15-/m0/s1
InChIKeyBLLZISRPLWTFBP-WFASDCNBSA-N
MW374.39 g/mol
LogP1.09
Rot. Bonds9

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

ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate (PubChem CID 11132496) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate
PubChem CID11132496
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Nameethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@H](CCCC=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O6/c1-3-27-19(26)12(2)20-16(23)15(10-6-7-11-22)21-17(24)13-8-4-5-9-14(13)18(21)25/h4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,20,23)/t12-,15-/m0/s1
InChIKeyBLLZISRPLWTFBP-WFASDCNBSA-N
XLogP1.09
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.09
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'}

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Related Compounds

ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate
CID 10715305
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
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate
CID 131720213
N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide
CID 2902635
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571865
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 19812261

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate (CID 11132496) is ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate is CCOC(=O)[C@H](C)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]propanoate?
The InChIKey is BLLZISRPLWTFBP-WFASDCNBSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-3-27-19(26)12(2)20-16(23)15(10-6-7-11-22)21-17(24)13-8-4-5-9-14(13)18(21)25/h4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,20,23)/t12-,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate?
ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate has a molecular weight of 374.39 g/mol, XLogP of 1.09, 9 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]propanoate is sourced from PubChem (CID 11132496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).