2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid

C12H16N2O6 — CID 139884867

IUPAC2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(CCN1C(=O)C=CC1=O)C(C)C(=O)O
InChIInChI=1S/C12H16N2O6/c1-7(11(17)18)13(8(2)12(19)20)5-6-14-9(15)3-4-10(14)16/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKTROBCCMNIGUEE-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.84
Rot. Bonds7

About 2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid

2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid (PubChem CID 139884867) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid
PubChem CID139884867
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(CCN1C(=O)C=CC1=O)C(C)C(=O)O
InChIInChI=1S/C12H16N2O6/c1-7(11(17)18)13(8(2)12(19)20)5-6-14-9(15)3-4-10(14)16/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKTROBCCMNIGUEE-UHFFFAOYSA-N
XLogP-0.84
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]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

Related Compounds

CID 319936
CID 319936
CID 1088478
CID 1088478
CID 1088479
CID 1088479
CID 22630718
CID 22630718
CID 12968596
CID 12968596
CID 19812782
CID 19812782
CID 22403507
CID 22403507
CID 53992016
CID 53992016
CID 67818303
CID 67818303
CID 67891906
CID 67891906
CID 68753882
CID 68753882
CID 68753883
CID 68753883

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid?
The IUPAC name of 2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid (CID 139884867) is 2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid is CC(C(=O)O)N(CCN1C(=O)C=CC1=O)C(C)C(=O)O.
What is the InChIKey of 2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid?
The InChIKey is KTROBCCMNIGUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-7(11(17)18)13(8(2)12(19)20)5-6-14-9(15)3-4-10(14)16/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid?
2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid has a molecular weight of 284.27 g/mol, XLogP of -0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 139884867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).