2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid

C11H12N2O7 — CID 20740611

IUPAC2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C11H12N2O7/c14-7(12(5-10(17)18)6-11(19)20)3-4-13-8(15)1-2-9(13)16/h1-2H,3-6H2,(H,17,18)(H,19,20)
InChIKeyWGKBLBPWMDGTDE-UHFFFAOYSA-N
MW284.22 g/mol
LogP-1.70
Rot. Bonds7

About 2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid

2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid (PubChem CID 20740611) has the molecular formula C11H12N2O7 and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid
PubChem CID20740611
Molecular FormulaC11H12N2O7
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C11H12N2O7/c14-7(12(5-10(17)18)6-11(19)20)3-4-13-8(15)1-2-9(13)16/h1-2H,3-6H2,(H,17,18)(H,19,20)
InChIKeyWGKBLBPWMDGTDE-UHFFFAOYSA-N
XLogP-1.70
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
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 2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid (CID 20740611) is 2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid?
The InChIKey is WGKBLBPWMDGTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7/c14-7(12(5-10(17)18)6-11(19)20)3-4-13-8(15)1-2-9(13)16/h1-2H,3-6H2,(H,17,18)(H,19,20).
What are the key properties of 2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid?
2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid has a molecular weight of 284.22 g/mol, XLogP of -1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 20740611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).