2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid

C11H19N2O3+ — CID 171382596

IUPAC2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid
SMILESCC1(C)C=C(CC(N)C(=O)O)C(C)(C)[N+]1=O
InChIInChI=1S/C11H18N2O3/c1-10(2)6-7(5-8(12)9(14)15)11(3,4)13(10)16/h6,8H,5,12H2,1-4H3/p+1
InChIKeyZSZQIALMMUDESL-UHFFFAOYSA-O
MW227.28 g/mol
LogP1.06
Rot. Bonds3

About 2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid

2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid (PubChem CID 171382596) has the molecular formula C11H19N2O3+ and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid
PubChem CID171382596
Molecular FormulaC11H19N2O3+
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Name2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid
SMILESCC1(C)C=C(CC(N)C(=O)O)C(C)(C)[N+]1=O
InChIInChI=1S/C11H18N2O3/c1-10(2)6-7(5-8(12)9(14)15)11(3,4)13(10)16/h6,8H,5,12H2,1-4H3/p+1
InChIKeyZSZQIALMMUDESL-UHFFFAOYSA-O
XLogP1.06
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 21860727
CID 21860727
2-Amino-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
CID 114438010
3-(2-Amino-2-carboxyethyl)-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy
CID 129674335

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid (CID 171382596) is 2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid is CC1(C)C=C(CC(N)C(=O)O)C(C)(C)[N+]1=O.
What is the InChIKey of 2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid?
The InChIKey is ZSZQIALMMUDESL-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N2O3/c1-10(2)6-7(5-8(12)9(14)15)11(3,4)13(10)16/h6,8H,5,12H2,1-4H3/p+1.
What are the key properties of 2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid?
2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-yl)propanoic acid is sourced from PubChem (CID 171382596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).