5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate

C19H22N2O8 — CID 86734647

IUPAC5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
SMILESCCOC(=O)[C@H](CCC(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O8/c1-2-27-18(25)14(20-19(26)28-12-13-6-4-3-5-7-13)8-11-17(24)29-21-15(22)9-10-16(21)23/h3-7,14H,2,8-12H2,1H3,(H,20,26)/t14-/m0/s1
InChIKeyYRGJSXOBCJQJOQ-AWEZNQCLSA-N
MW406.39 g/mol
LogP1.23
Rot. Bonds9

About 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate

5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate (PubChem CID 86734647) has the molecular formula C19H22N2O8 and a molecular weight of 406.39 g/mol. Its IUPAC name is 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Name5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
PubChem CID86734647
Molecular FormulaC19H22N2O8
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Name5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
SMILESCCOC(=O)[C@H](CCC(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O8/c1-2-27-18(25)14(20-19(26)28-12-13-6-4-3-5-7-13)8-11-17(24)29-21-15(22)9-10-16(21)23/h3-7,14H,2,8-12H2,1H3,(H,20,26)/t14-/m0/s1
InChIKeyYRGJSXOBCJQJOQ-AWEZNQCLSA-N
XLogP1.23
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate
CID 167311522
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
(2,5-dioxopyrrolidin-1-yl) 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
CID 88961626
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
(2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
CID 11670373
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The IUPAC name of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate (CID 86734647) is 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate.
What is the SMILES notation for 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The canonical SMILES for 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate is CCOC(=O)[C@H](CCC(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1.
What is the InChIKey of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The InChIKey is YRGJSXOBCJQJOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O8/c1-2-27-18(25)14(20-19(26)28-12-13-6-4-3-5-7-13)8-11-17(24)29-21-15(22)9-10-16(21)23/h3-7,14H,2,8-12H2,1H3,(H,20,26)/t14-/m0/s1.
What are the key properties of 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate has a molecular weight of 406.39 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 86734647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).