methyl 2,4-diaminobutanoate

C5H12N2O2 — CID 23422860

IUPACmethyl 2,4-diaminobutanoate
SMILESCOC(=O)C(N)CCN
InChIInChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3
InChIKeyMWFJEMDAQUMOKD-UHFFFAOYSA-N
MW132.16 g/mol
LogP-1.16
Rot. Bonds3

About methyl 2,4-diaminobutanoate

methyl 2,4-diaminobutanoate (PubChem CID 23422860) has the molecular formula C5H12N2O2 and a molecular weight of 132.16 g/mol. Its IUPAC name is methyl 2,4-diaminobutanoate.

Molecular Properties

Compound Namemethyl 2,4-diaminobutanoate
PubChem CID23422860
Molecular FormulaC5H12N2O2
Molecular Weight132.16 g/mol
Exact Mass132.09
IUPAC Namemethyl 2,4-diaminobutanoate
SMILESCOC(=O)C(N)CCN
InChIInChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3
InChIKeyMWFJEMDAQUMOKD-UHFFFAOYSA-N
XLogP-1.16
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-diaminobutanoate?
The IUPAC name of methyl 2,4-diaminobutanoate (CID 23422860) is methyl 2,4-diaminobutanoate.
What is the SMILES notation for methyl 2,4-diaminobutanoate?
The canonical SMILES for methyl 2,4-diaminobutanoate is COC(=O)C(N)CCN.
What is the InChIKey of methyl 2,4-diaminobutanoate?
The InChIKey is MWFJEMDAQUMOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3.
What are the key properties of methyl 2,4-diaminobutanoate?
methyl 2,4-diaminobutanoate has a molecular weight of 132.16 g/mol, XLogP of -1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-diaminobutanoate is sourced from PubChem (CID 23422860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).