tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate

C11H16N2O4 — CID 90457853

IUPACtert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CN1C(=O)C=CC1=O
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)7(12)6-13-8(14)4-5-9(13)15/h4-5,7H,6,12H2,1-3H3/t7-/m0/s1
InChIKeyTUOVTTHNZDKMLO-ZETCQYMHSA-N
MW240.26 g/mol
LogP-0.42
Rot. Bonds3

About tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate

tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 90457853) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID90457853
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nametert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CN1C(=O)C=CC1=O
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)7(12)6-13-8(14)4-5-9(13)15/h4-5,7H,6,12H2,1-3H3/t7-/m0/s1
InChIKeyTUOVTTHNZDKMLO-ZETCQYMHSA-N
XLogP-0.42
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate (CID 90457853) is tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate is CC(C)(C)OC(=O)[C@@H](N)CN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is TUOVTTHNZDKMLO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)7(12)6-13-8(14)4-5-9(13)15/h4-5,7H,6,12H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate?
tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 240.26 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 90457853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).