tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate

C20H26N4O5 — CID 58357116

IUPACtert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCNN1C(=O)[C@H](CN)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H26N4O5/c1-20(2,3)29-19(28)14-9-6-10-22-24(14)18(27)15(11-21)23-16(25)12-7-4-5-8-13(12)17(23)26/h4-5,7-8,14-15,22H,6,9-11,21H2,1-3H3/t14-,15-/m0/s1
InChIKeyODZJLGFJXNPTHA-GJZGRUSLSA-N
MW402.45 g/mol
LogP0.45
Rot. Bonds4

About tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate

tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate (PubChem CID 58357116) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate
PubChem CID58357116
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nametert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCNN1C(=O)[C@H](CN)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H26N4O5/c1-20(2,3)29-19(28)14-9-6-10-22-24(14)18(27)15(11-21)23-16(25)12-7-4-5-8-13(12)17(23)26/h4-5,7-8,14-15,22H,6,9-11,21H2,1-3H3/t14-,15-/m0/s1
InChIKeyODZJLGFJXNPTHA-GJZGRUSLSA-N
XLogP0.45
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate with MolForge

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Related Compounds

2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione
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CID 11025830
(3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid
CID 90748133
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134882925
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CID 123371593
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tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723811
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
CID 71304764
tert-butyl 4-[2-(1,3-dioxoisoindol-2-yl)pent-4-enoxy]cyclohexane-1-carboxylate
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1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
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tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate?
The IUPAC name of tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate (CID 58357116) is tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCNN1C(=O)[C@H](CN)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate?
The InChIKey is ODZJLGFJXNPTHA-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-20(2,3)29-19(28)14-9-6-10-22-24(14)18(27)15(11-21)23-16(25)12-7-4-5-8-13(12)17(23)26/h4-5,7-8,14-15,22H,6,9-11,21H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate?
tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 58357116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).