[2-aminopropanoyl(methyl)amino]methylboronic acid

C5H13BN2O3 — CID 76529003

IUPAC[2-aminopropanoyl(methyl)amino]methylboronic acid
SMILESCC(N)C(=O)N(C)CB(O)O
InChIInChI=1S/C5H13BN2O3/c1-4(7)5(9)8(2)3-6(10)11/h4,10-11H,3,7H2,1-2H3
InChIKeyNIIGOUSTYUWMFP-UHFFFAOYSA-N
MW159.98 g/mol
LogP-2.20
Rot. Bonds3

About [2-aminopropanoyl(methyl)amino]methylboronic acid

[2-aminopropanoyl(methyl)amino]methylboronic acid (PubChem CID 76529003) has the molecular formula C5H13BN2O3 and a molecular weight of 159.98 g/mol. Its IUPAC name is [2-aminopropanoyl(methyl)amino]methylboronic acid.

Molecular Properties

Compound Name[2-aminopropanoyl(methyl)amino]methylboronic acid
PubChem CID76529003
Molecular FormulaC5H13BN2O3
Molecular Weight159.98 g/mol
Exact Mass160.10
IUPAC Name[2-aminopropanoyl(methyl)amino]methylboronic acid
SMILESCC(N)C(=O)N(C)CB(O)O
InChIInChI=1S/C5H13BN2O3/c1-4(7)5(9)8(2)3-6(10)11/h4,10-11H,3,7H2,1-2H3
InChIKeyNIIGOUSTYUWMFP-UHFFFAOYSA-N
XLogP-2.20
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.98
LogP ≤ 5-2.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-aminopropanoyl(methyl)amino]methylboronic acid?
The IUPAC name of [2-aminopropanoyl(methyl)amino]methylboronic acid (CID 76529003) is [2-aminopropanoyl(methyl)amino]methylboronic acid.
What is the SMILES notation for [2-aminopropanoyl(methyl)amino]methylboronic acid?
The canonical SMILES for [2-aminopropanoyl(methyl)amino]methylboronic acid is CC(N)C(=O)N(C)CB(O)O.
What is the InChIKey of [2-aminopropanoyl(methyl)amino]methylboronic acid?
The InChIKey is NIIGOUSTYUWMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13BN2O3/c1-4(7)5(9)8(2)3-6(10)11/h4,10-11H,3,7H2,1-2H3.
What are the key properties of [2-aminopropanoyl(methyl)amino]methylboronic acid?
[2-aminopropanoyl(methyl)amino]methylboronic acid has a molecular weight of 159.98 g/mol, XLogP of -2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-aminopropanoyl(methyl)amino]methylboronic acid is sourced from PubChem (CID 76529003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).