methyl (2S)-2,4-diaminobutanoate

C5H12N2O2 — CID 55288586

IUPACmethyl (2S)-2,4-diaminobutanoate
SMILESCOC(=O)[C@@H](N)CCN
InChIInChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3/t4-/m0/s1
InChIKeyMWFJEMDAQUMOKD-BYPYZUCNSA-N
MW132.16 g/mol
LogP-1.16
Rot. Bonds3

About methyl (2S)-2,4-diaminobutanoate

methyl (2S)-2,4-diaminobutanoate (PubChem CID 55288586) has the molecular formula C5H12N2O2 and a molecular weight of 132.16 g/mol. Its IUPAC name is methyl (2S)-2,4-diaminobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2,4-diaminobutanoate
PubChem CID55288586
Molecular FormulaC5H12N2O2
Molecular Weight132.16 g/mol
Exact Mass132.09
IUPAC Namemethyl (2S)-2,4-diaminobutanoate
SMILESCOC(=O)[C@@H](N)CCN
InChIInChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3/t4-/m0/s1
InChIKeyMWFJEMDAQUMOKD-BYPYZUCNSA-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

Analyze methyl (2S)-2,4-diaminobutanoate 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 methyl (2S)-2,4-diaminobutanoate?
The IUPAC name of methyl (2S)-2,4-diaminobutanoate (CID 55288586) is methyl (2S)-2,4-diaminobutanoate.
What is the SMILES notation for methyl (2S)-2,4-diaminobutanoate?
The canonical SMILES for methyl (2S)-2,4-diaminobutanoate is COC(=O)[C@@H](N)CCN.
What is the InChIKey of methyl (2S)-2,4-diaminobutanoate?
The InChIKey is MWFJEMDAQUMOKD-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2,4-diaminobutanoate?
methyl (2S)-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 (2S)-2,4-diaminobutanoate is sourced from PubChem (CID 55288586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).