CAS 151756-26-2

1 2D Structure

CAS 151756-26-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate

2.1.2 InChI

InChI=1S/C6H14N2O2.C5H9NO4S.H2O/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-11-2-4(7)8;/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);1H2/t5-;3-;/m00./s1

2.1.3 InChI Key

QVJUWKMADMJHJZ-PBUQCQDLSA-N

2.1.4 Canonical SMILES

C(CCN)CC(C(=O)O)N.C(C(C(=O)O)N)SCC(=O)O.O

2.1.5 Isomeric SMILES

C(CCN)C[C@@H](C(=O)O)N.C([C@@H](C(=O)O)N)SCC(=O)O.O

2.2 Other Identifiers

2.2.1 UNII

QA5ZP9OL3E

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Qa5zp9ol3e

2. 151756-26-2

3. L-lysine, Compd. With S-(carboxymethyl)-l-cysteine (1:1), Monohydrate

4. Unii-qa5zp9ol3e

5. Schembl9574572

6. Chembl4303635

7. Dtxsid90164867

8. Carbocysteine Lysine Salt Monohydrate

9. Q27287165

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₅N₃O₇S
Molecular Weight	343.40 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Exact Mass	343.14132132 g/mol
Monoisotopic Mass	343.14132132 g/mol
Topological Polar Surface Area	216 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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