D-Norvaline

CAS: 2013-12-9 | C5H11NO2

2D Structure

Loading 3D structure...

CAS Registry Number

2013-12-9

SMILES

CCC[C@@H](N)C(=O)O

InChI Key

SNDPXSYFESPGGJ-SCSAIBSYSA-N

InChI

InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

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(N)CCC	CAS Common Chemistry
InChI	InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=SNDPXSYFESPGGJ-SCSAIBSYSA-N	CAS Common Chemistry
Melting Point	223-224 °C	CAS Common Chemistry
Name	D-Norvaline	CAS Common Chemistry
Heavy Atom Count	8	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	63.32000000000001 Å²	RDKit
	63.32 Å²	RDKit
LogP	0.19839999999999997	RDKit
	0.1984	RDKit
Molar Refractivity	30.51919999999999 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.