2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione

C17H20N4O4 — CID 59947320

IUPAC2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(=O)[C@@H]1CCCNN1C(=O)[C@H](CN)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20N4O4/c1-10(22)13-7-4-8-19-21(13)17(25)14(9-18)20-15(23)11-5-2-3-6-12(11)16(20)24/h2-3,5-6,13-14,19H,4,7-9,18H2,1H3/t13-,14-/m0/s1
InChIKeyHBWZHVUSVCMOFJ-KBPBESRZSA-N
MW344.37 g/mol
LogP-0.31
Rot. Bonds4

About 2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione

2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 59947320) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID59947320
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(=O)[C@@H]1CCCNN1C(=O)[C@H](CN)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20N4O4/c1-10(22)13-7-4-8-19-21(13)17(25)14(9-18)20-15(23)11-5-2-3-6-12(11)16(20)24/h2-3,5-6,13-14,19H,4,7-9,18H2,1H3/t13-,14-/m0/s1
InChIKeyHBWZHVUSVCMOFJ-KBPBESRZSA-N
XLogP-0.31
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione (CID 59947320) is 2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione is CC(=O)[C@@H]1CCCNN1C(=O)[C@H](CN)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is HBWZHVUSVCMOFJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-10(22)13-7-4-8-19-21(13)17(25)14(9-18)20-15(23)11-5-2-3-6-12(11)16(20)24/h2-3,5-6,13-14,19H,4,7-9,18H2,1H3/t13-,14-/m0/s1.
What are the key properties of 2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 344.37 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 59947320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).