2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid

C9H13BN2O4 — CID 174030715

IUPAC2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid
SMILESCc1cc(CC(N)C(=O)O)ncc1B(O)O
InChIInChI=1S/C9H13BN2O4/c1-5-2-6(3-8(11)9(13)14)12-4-7(5)10(15)16/h2,4,8,15-16H,3,11H2,1H3,(H,13,14)
InChIKeyWTHZOULTMYKBQE-UHFFFAOYSA-N
MW224.03 g/mol
LogP-1.98
Rot. Bonds4

About 2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid

2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid (PubChem CID 174030715) has the molecular formula C9H13BN2O4 and a molecular weight of 224.03 g/mol. Its IUPAC name is 2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid
PubChem CID174030715
Molecular FormulaC9H13BN2O4
Molecular Weight224.03 g/mol
Exact Mass224.10
IUPAC Name2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid
SMILESCc1cc(CC(N)C(=O)O)ncc1B(O)O
InChIInChI=1S/C9H13BN2O4/c1-5-2-6(3-8(11)9(13)14)12-4-7(5)10(15)16/h2,4,8,15-16H,3,11H2,1H3,(H,13,14)
InChIKeyWTHZOULTMYKBQE-UHFFFAOYSA-N
XLogP-1.98
TPSA116.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.03
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid (CID 174030715) is 2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid is Cc1cc(CC(N)C(=O)O)ncc1B(O)O.
What is the InChIKey of 2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid?
The InChIKey is WTHZOULTMYKBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O4/c1-5-2-6(3-8(11)9(13)14)12-4-7(5)10(15)16/h2,4,8,15-16H,3,11H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid?
2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid has a molecular weight of 224.03 g/mol, XLogP of -1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid is sourced from PubChem (CID 174030715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).