Α-(Methylamino)Isobutyric Acid

CAS: 2566-34-9 | C5H11NO2

2D Structure

Loading 3D structure...

CAS Registry Number

2566-34-9

SMILES

CNC(C)(C)C(=O)O

InChI Key

DLAMVQGYEVKIRE-UHFFFAOYSA-N

InChI

InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	117.15 g/mol	CAS Common Chemistry
	117.14799999999998 g/mol	RDKit
	117.148 g/mol	RDKit
Canonical SMILES	O=C(O)C(NC)(C)C	CAS Common Chemistry
InChI	InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)	CAS Common Chemistry
InChI Key	InChIKey=DLAMVQGYEVKIRE-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	272 °C (sublm) @ Solvent: Ethanol	CAS Common Chemistry
Name	α-(Methylamino)isobutyric acid	CAS Common Chemistry
Heavy Atom Count	8	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	49.33 Å²	RDKit
LogP	0.06899999999999967	RDKit
	0.069	RDKit
Molar Refractivity	30.77449999999999 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.8	RDKit
Exact Mass	117.078978592 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C5H11NO2.