1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-3-methylpentanoic acid

2.1.2 InChI

InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4?,5-/m0/s1

2.1.3 InChI Key

AGPKZVBTJJNPAG-AKGZTFGVSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)O)N

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. .l-isoleucine

2. 3-methyl-l-norvaline

3. Schembl21335

4. Akos013192334

2.3 Create Date

2006-02-02

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₃NO₂
Molecular Weight	131.17 g/mol
XLogP3	-1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	131.094628657 g/mol
Monoisotopic Mass	131.094628657 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	103
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Poly(L-isoleucine)