amino 2-(methylamino)butanoate

C5H12N2O2 — CID 89108976

IUPACamino 2-(methylamino)butanoate
SMILESCCC(NC)C(=O)ON
InChIInChI=1S/C5H12N2O2/c1-3-4(7-2)5(8)9-6/h4,7H,3,6H2,1-2H3
InChIKeyBEMKDHXBWLTLSY-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.60
Rot. Bonds3

About amino 2-(methylamino)butanoate

amino 2-(methylamino)butanoate (PubChem CID 89108976) has the molecular formula C5H12N2O2 and a molecular weight of 132.16 g/mol. Its IUPAC name is amino 2-(methylamino)butanoate.

Molecular Properties

Compound Nameamino 2-(methylamino)butanoate
PubChem CID89108976
Molecular FormulaC5H12N2O2
Molecular Weight132.16 g/mol
Exact Mass132.09
IUPAC Nameamino 2-(methylamino)butanoate
SMILESCCC(NC)C(=O)ON
InChIInChI=1S/C5H12N2O2/c1-3-4(7-2)5(8)9-6/h4,7H,3,6H2,1-2H3
InChIKeyBEMKDHXBWLTLSY-UHFFFAOYSA-N
XLogP-0.60
TPSA64.35 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 ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid
CID 90914641
ethane;2-(methylamino)butanoic acid
CID 91558033
(2S)-2-(methylamino)butanoyl iodide
CID 163605263
amino 2,6-bis(methylamino)hexanoate;cyclohexane
CID 123196847
(3-methoxy-3-methylbutyl) 2-(methylamino)butanoate
CID 106666081
amino (2S)-2-(methylamino)propanoate
CID 23546966
(Z)-5-(methylamino)hept-2-en-4-one
CID 123783043
amino 2-amino-2-(pentan-3-ylamino)acetate
CID 89231913
ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87974217
ethane;methyl 3-amino-2-(methylamino)propanoate
CID 142001160
2-[(1-amino-1-oxobutan-2-yl)amino]butanamide
CID 174420695
2,5-bis(methylamino)hexanediamide
CID 66221520

Frequently Asked Questions

What is the IUPAC name of amino 2-(methylamino)butanoate?
The IUPAC name of amino 2-(methylamino)butanoate (CID 89108976) is amino 2-(methylamino)butanoate.
What is the SMILES notation for amino 2-(methylamino)butanoate?
The canonical SMILES for amino 2-(methylamino)butanoate is CCC(NC)C(=O)ON.
What is the InChIKey of amino 2-(methylamino)butanoate?
The InChIKey is BEMKDHXBWLTLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2/c1-3-4(7-2)5(8)9-6/h4,7H,3,6H2,1-2H3.
What are the key properties of amino 2-(methylamino)butanoate?
amino 2-(methylamino)butanoate has a molecular weight of 132.16 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-(methylamino)butanoate is sourced from PubChem (CID 89108976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).