(2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H16N2O6 — CID 127239841

IUPAC(2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O6/c1-12(2,3)20-11(19)13-6-7(10(17)18)14-8(15)4-5-9(14)16/h4-5,7H,6H2,1-3H3,(H,13,19)(H,17,18)/t7-/m1/s1
InChIKeyQNSOCOXQLKMHCV-SSDOTTSWSA-N
MW284.27 g/mol
LogP-0.11
Rot. Bonds4

About (2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 127239841) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID127239841
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name(2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O6/c1-12(2,3)20-11(19)13-6-7(10(17)18)14-8(15)4-5-9(14)16/h4-5,7H,6H2,1-3H3,(H,13,19)(H,17,18)/t7-/m1/s1
InChIKeyQNSOCOXQLKMHCV-SSDOTTSWSA-N
XLogP-0.11
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 127239841) is (2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC[C@H](C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of (2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QNSOCOXQLKMHCV-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-12(2,3)20-11(19)13-6-7(10(17)18)14-8(15)4-5-9(14)16/h4-5,7H,6H2,1-3H3,(H,13,19)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 284.27 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 127239841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).