4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid

C18H22N4O7 — CID 160907229

IUPAC4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.Nc1cccc2c1C(=O)N(C1CCC(=O)N(CCO)C1=O)C2=O
InChIInChI=1S/C15H15N3O5.C3H7NO2/c16-9-3-1-2-8-12(9)15(23)18(13(8)21)10-4-5-11(20)17(6-7-19)14(10)22;1-2(4)3(5)6/h1-3,10,19H,4-7,16H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeySQHLRYIAVCLLIF-WNQIDUERSA-N
MW406.40 g/mol
LogP-1.21
Rot. Bonds4

About 4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid

4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid (PubChem CID 160907229) has the molecular formula C18H22N4O7 and a molecular weight of 406.40 g/mol. Its IUPAC name is 4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid.

Molecular Properties

Compound Name4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
PubChem CID160907229
Molecular FormulaC18H22N4O7
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.Nc1cccc2c1C(=O)N(C1CCC(=O)N(CCO)C1=O)C2=O
InChIInChI=1S/C15H15N3O5.C3H7NO2/c16-9-3-1-2-8-12(9)15(23)18(13(8)21)10-4-5-11(20)17(6-7-19)14(10)22;1-2(4)3(5)6/h1-3,10,19H,4-7,16H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeySQHLRYIAVCLLIF-WNQIDUERSA-N
XLogP-1.21
TPSA184.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
CID 89295602
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl propanoate
CID 129190490
(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 159539869
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-aminoacetate
CID 69249409
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate
CID 69247962
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione;2-(methylamino)acetic acid
CID 69248780
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
CID 71126340
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
CID 69248796
3-amino-5-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]thieno[3,4-c]pyrrole-4,6-dione
CID 59765248
5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid
CID 69247729
[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
2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-propan-2-ylisoindole-1,3-dione
CID 170640142

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid?
The IUPAC name of 4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid (CID 160907229) is 4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid.
What is the SMILES notation for 4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid?
The canonical SMILES for 4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid is C[C@H](N)C(=O)O.Nc1cccc2c1C(=O)N(C1CCC(=O)N(CCO)C1=O)C2=O.
What is the InChIKey of 4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid?
The InChIKey is SQHLRYIAVCLLIF-WNQIDUERSA-N. The full InChI is InChI=1S/C15H15N3O5.C3H7NO2/c16-9-3-1-2-8-12(9)15(23)18(13(8)21)10-4-5-11(20)17(6-7-19)14(10)22;1-2(4)3(5)6/h1-3,10,19H,4-7,16H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of 4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid?
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid has a molecular weight of 406.40 g/mol, XLogP of -1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid is sourced from PubChem (CID 160907229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).