(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C22H28FN3O7 — CID 159539869

IUPAC(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESCCN(CC)[C@@H](C)C(=O)O.O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1CCO
InChIInChI=1S/C15H13FN2O5.C7H15NO2/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;1-4-8(5-2)6(3)7(9)10/h1-3,10,19H,4-7H2;6H,4-5H2,1-3H3,(H,9,10)/t;6-/m.0/s1
InChIKeyMEBFRHZBRZWFQD-ZCMDIHMWSA-N
MW465.48 g/mol
LogP0.73
Rot. Bonds7

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

(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 159539869) has the molecular formula C22H28FN3O7 and a molecular weight of 465.48 g/mol. Its IUPAC name is (2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
PubChem CID159539869
Molecular FormulaC22H28FN3O7
Molecular Weight465.48 g/mol
Exact Mass465.19
IUPAC Name(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESCCN(CC)[C@@H](C)C(=O)O.O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1CCO
InChIInChI=1S/C15H13FN2O5.C7H15NO2/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;1-4-8(5-2)6(3)7(9)10/h1-3,10,19H,4-7H2;6H,4-5H2,1-3H3,(H,9,10)/t;6-/m.0/s1
InChIKeyMEBFRHZBRZWFQD-ZCMDIHMWSA-N
XLogP0.73
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
CID 71126340
2-[1-(2-ethoxyethyl)-2,6-dioxopiperidin-3-yl]-4-fluoroisoindole-1,3-dione
CID 139529054
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione;2-(methylamino)acetic acid
CID 69248780
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(diethylamino)propanoate
CID 141276601
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-(dimethylamino)acetate
CID 69247962
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
CID 89295602
5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid
CID 69247729
3-amino-5-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]thieno[3,4-c]pyrrole-4,6-dione
CID 59765248
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-aminoacetate
CID 69249409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The IUPAC name of (2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 159539869) is (2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for (2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for (2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is CCN(CC)[C@@H](C)C(=O)O.O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1CCO.
What is the InChIKey of (2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The InChIKey is MEBFRHZBRZWFQD-ZCMDIHMWSA-N. The full InChI is InChI=1S/C15H13FN2O5.C7H15NO2/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;1-4-8(5-2)6(3)7(9)10/h1-3,10,19H,4-7H2;6H,4-5H2,1-3H3,(H,9,10)/t;6-/m.0/s1.
What are the key properties of (2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 465.48 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 159539869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).