3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid

C11H16N2O4 — CID 64835516

IUPAC3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CN1C(=O)C2CC2C1=O)C(=O)O
InChIInChI=1S/C11H16N2O4/c1-5(2)12-8(11(16)17)4-13-9(14)6-3-7(6)10(13)15/h5-8,12H,3-4H2,1-2H3,(H,16,17)
InChIKeyDGNAAYSMEPZINH-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.56
Rot. Bonds5

About 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid

3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 64835516) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid
PubChem CID64835516
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CN1C(=O)C2CC2C1=O)C(=O)O
InChIInChI=1S/C11H16N2O4/c1-5(2)12-8(11(16)17)4-13-9(14)6-3-7(6)10(13)15/h5-8,12H,3-4H2,1-2H3,(H,16,17)
InChIKeyDGNAAYSMEPZINH-UHFFFAOYSA-N
XLogP-0.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid with MolForge

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Related Compounds

2-acetamido-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoic acid
CID 64837173
2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
CID 114512718
methyl 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)propanoate
CID 64829837
5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpentanoic acid
CID 82683818
3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid
CID 114391616
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)propanamide
CID 64837421
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65221705
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid
CID 54772530
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid
CID 66370778
3-[2-cyclopentyl-2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104747843
3-(2-cyclopropyl-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834935
3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104753293

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid (CID 64835516) is 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid is CC(C)NC(CN1C(=O)C2CC2C1=O)C(=O)O.
What is the InChIKey of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is DGNAAYSMEPZINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-5(2)12-8(11(16)17)4-13-9(14)6-3-7(6)10(13)15/h5-8,12H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid?
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 64835516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).