[(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium

C9H19N2O3+ — CID 11127337

IUPAC[(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium
SMILESCC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8H,5-6H2,1-4H3,(H-,10,12,13,14)/p+1/t8-/m1/s1
InChIKeyUWNPJVFSZBPJQO-MRVPVSSYSA-O
MW203.26 g/mol
LogP-0.33
Rot. Bonds5

About [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium

[(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium (PubChem CID 11127337) has the molecular formula C9H19N2O3+ and a molecular weight of 203.26 g/mol. Its IUPAC name is [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium
PubChem CID11127337
Molecular FormulaC9H19N2O3+
Molecular Weight203.26 g/mol
Exact Mass203.14
IUPAC Name[(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium
SMILESCC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8H,5-6H2,1-4H3,(H-,10,12,13,14)/p+1/t8-/m1/s1
InChIKeyUWNPJVFSZBPJQO-MRVPVSSYSA-O
XLogP-0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium (CID 11127337) is [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium is CC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium?
The InChIKey is UWNPJVFSZBPJQO-MRVPVSSYSA-O. The full InChI is InChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8H,5-6H2,1-4H3,(H-,10,12,13,14)/p+1/t8-/m1/s1.
What are the key properties of [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium?
[(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium has a molecular weight of 203.26 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 11127337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).