1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-hydroxy-2-(nitromethyl)butanedioic acid

2.1.2 InChI

InChI=1S/C5H7NO7/c7-3(8)1-5(11,4(9)10)2-6(12)13/h11H,1-2H2,(H,7,8)(H,9,10)/t5-/m1/s1

2.1.3 InChI Key

MTIGFRIXIPBOPZ-RXMQYKEDSA-N

2.1.4 Canonical SMILES

C(C(=O)O)C(C[N+](=O)[O-])(C(=O)O)O

2.1.5 Isomeric SMILES

C(C(=O)O)[C@@](C[N+](=O)[O-])(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. (2r)-2-hydroxy-2-(nitromethyl)butanedioic Acid

2. Q27463937

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₅H₇NO₇
Molecular Weight	193.11 g/mol
XLogP3	-1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	193.02225156 g/mol
Monoisotopic Mass	193.02225156 g/mol
Topological Polar Surface Area	141 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	244
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Ntc