2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid

C7H11BN2O4 — CID 123340536

IUPAC2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid
SMILESNC(CC1C=NB(O)C(=O)C1)C(=O)O
InChIInChI=1S/C7H11BN2O4/c9-5(7(12)13)1-4-2-6(11)8(14)10-3-4/h3-5,14H,1-2,9H2,(H,12,13)
InChIKeyIJKCPDYGXWCDLI-UHFFFAOYSA-N
MW197.99 g/mol
LogP-1.53
Rot. Bonds3

About 2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid

2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid (PubChem CID 123340536) has the molecular formula C7H11BN2O4 and a molecular weight of 197.99 g/mol. Its IUPAC name is 2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid
PubChem CID123340536
Molecular FormulaC7H11BN2O4
Molecular Weight197.99 g/mol
Exact Mass198.08
IUPAC Name2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid
SMILESNC(CC1C=NB(O)C(=O)C1)C(=O)O
InChIInChI=1S/C7H11BN2O4/c9-5(7(12)13)1-4-2-6(11)8(14)10-3-4/h3-5,14H,1-2,9H2,(H,12,13)
InChIKeyIJKCPDYGXWCDLI-UHFFFAOYSA-N
XLogP-1.53
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.99
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
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-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid (CID 123340536) is 2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid is NC(CC1C=NB(O)C(=O)C1)C(=O)O.
What is the InChIKey of 2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid?
The InChIKey is IJKCPDYGXWCDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2O4/c9-5(7(12)13)1-4-2-6(11)8(14)10-3-4/h3-5,14H,1-2,9H2,(H,12,13).
What are the key properties of 2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid?
2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid has a molecular weight of 197.99 g/mol, XLogP of -1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid is sourced from PubChem (CID 123340536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).