3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate

C7H16N2O3 — CID 23137818

IUPAC3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate
SMILESCC(C)/C(N)=N/CCC(=O)O.O
InChIInChI=1S/C7H14N2O2.H2O/c1-5(2)7(8)9-4-3-6(10)11;/h5H,3-4H2,1-2H3,(H2,8,9)(H,10,11);1H2
InChIKeyXPVKTZNEWSRWDI-UHFFFAOYSA-N
MW176.22 g/mol
LogP-0.35
Rot. Bonds4

About 3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate

3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate (PubChem CID 23137818) has the molecular formula C7H16N2O3 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate.

Molecular Properties

Compound Name3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate
PubChem CID23137818
Molecular FormulaC7H16N2O3
Molecular Weight176.22 g/mol
Exact Mass176.12
IUPAC Name3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate
SMILESCC(C)/C(N)=N/CCC(=O)O.O
InChIInChI=1S/C7H14N2O2.H2O/c1-5(2)7(8)9-4-3-6(10)11;/h5H,3-4H2,1-2H3,(H2,8,9)(H,10,11);1H2
InChIKeyXPVKTZNEWSRWDI-UHFFFAOYSA-N
XLogP-0.35
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate?
The IUPAC name of 3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate (CID 23137818) is 3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate.
What is the SMILES notation for 3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate?
The canonical SMILES for 3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate is CC(C)/C(N)=N/CCC(=O)O.O.
What is the InChIKey of 3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate?
The InChIKey is XPVKTZNEWSRWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2.H2O/c1-5(2)7(8)9-4-3-6(10)11;/h5H,3-4H2,1-2H3,(H2,8,9)(H,10,11);1H2.
What are the key properties of 3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate?
3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate has a molecular weight of 176.22 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrate is sourced from PubChem (CID 23137818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).