2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate

C20H24N4O6 — CID 89295602

IUPAC2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCCN1C(=O)CCC(N2C(=O)c3cccc(N)c3C2=O)C1=O
InChIInChI=1S/C20H24N4O6/c1-10(2)16(22)20(29)30-9-8-23-14(25)7-6-13(18(23)27)24-17(26)11-4-3-5-12(21)15(11)19(24)28/h3-5,10,13,16H,6-9,21-22H2,1-2H3/t13?,16-/m0/s1
InChIKeyHMFRLQSMTZWHJE-VYIIXAMBSA-N
MW416.43 g/mol
LogP-0.09
Rot. Bonds6

About 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate

2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 89295602) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
PubChem CID89295602
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCCN1C(=O)CCC(N2C(=O)c3cccc(N)c3C2=O)C1=O
InChIInChI=1S/C20H24N4O6/c1-10(2)16(22)20(29)30-9-8-23-14(25)7-6-13(18(23)27)24-17(26)11-4-3-5-12(21)15(11)19(24)28/h3-5,10,13,16H,6-9,21-22H2,1-2H3/t13?,16-/m0/s1
InChIKeyHMFRLQSMTZWHJE-VYIIXAMBSA-N
XLogP-0.09
TPSA153.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate 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

2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl propanoate
CID 129190490
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-aminoacetate
CID 69249409
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate
CID 69247962
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
CID 69248796
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
CID 71126340
2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate
CID 71126324
2-[1-(2-ethoxyethyl)-2,6-dioxopiperidin-3-yl]-4-fluoroisoindole-1,3-dione
CID 139529054
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate
CID 170453172
4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate
CID 175046688
(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 159539869
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate (CID 89295602) is 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCCN1C(=O)CCC(N2C(=O)c3cccc(N)c3C2=O)C1=O.
What is the InChIKey of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is HMFRLQSMTZWHJE-VYIIXAMBSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-10(2)16(22)20(29)30-9-8-23-14(25)7-6-13(18(23)27)24-17(26)11-4-3-5-12(21)15(11)19(24)28/h3-5,10,13,16H,6-9,21-22H2,1-2H3/t13?,16-/m0/s1.
What are the key properties of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate?
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 416.43 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 89295602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).