3-amino-2-methylpropanoic acid;hydrate

C4H11NO3 — CID 44890813

IUPAC3-amino-2-methylpropanoic acid;hydrate
SMILESCC(CN)C(=O)O.O
InChIInChI=1S/C4H9NO2.H2O/c1-3(2-5)4(6)7;/h3H,2,5H2,1H3,(H,6,7);1H2
InChIKeyDJNUQSALULMICR-UHFFFAOYSA-N
MW121.14 g/mol
LogP-1.16
Rot. Bonds2

About 3-amino-2-methylpropanoic acid;hydrate

3-amino-2-methylpropanoic acid;hydrate (PubChem CID 44890813) has the molecular formula C4H11NO3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 3-amino-2-methylpropanoic acid;hydrate.

Molecular Properties

Compound Name3-amino-2-methylpropanoic acid;hydrate
PubChem CID44890813
Molecular FormulaC4H11NO3
Molecular Weight121.14 g/mol
Exact Mass121.07
IUPAC Name3-amino-2-methylpropanoic acid;hydrate
SMILESCC(CN)C(=O)O.O
InChIInChI=1S/C4H9NO2.H2O/c1-3(2-5)4(6)7;/h3H,2,5H2,1H3,(H,6,7);1H2
InChIKeyDJNUQSALULMICR-UHFFFAOYSA-N
XLogP-1.16
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-amino-2-methylpropanoic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methylpropanoic acid;hydrate?
The IUPAC name of 3-amino-2-methylpropanoic acid;hydrate (CID 44890813) is 3-amino-2-methylpropanoic acid;hydrate.
What is the SMILES notation for 3-amino-2-methylpropanoic acid;hydrate?
The canonical SMILES for 3-amino-2-methylpropanoic acid;hydrate is CC(CN)C(=O)O.O.
What is the InChIKey of 3-amino-2-methylpropanoic acid;hydrate?
The InChIKey is DJNUQSALULMICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.H2O/c1-3(2-5)4(6)7;/h3H,2,5H2,1H3,(H,6,7);1H2.
What are the key properties of 3-amino-2-methylpropanoic acid;hydrate?
3-amino-2-methylpropanoic acid;hydrate has a molecular weight of 121.14 g/mol, XLogP of -1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methylpropanoic acid;hydrate is sourced from PubChem (CID 44890813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).