PENAO

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2.1.2 InChI

InChI=1S/C13H19AsN2O5S/c1-13(2,11(15)12(18)19)22-7-10(17)16-9-5-3-8(4-6-9)14(20)21/h3-6,11,20-21H,7,15H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1

2.1.3 InChI Key

BTIKNFALDXFWCX-NSHDSACASA-N

2.1.4 Canonical SMILES

CC(C)(C(C(=O)O)N)SCC(=O)NC1=CC=C(C=C1)[As](O)O

2.1.5 Isomeric SMILES

CC(C)([C@H](C(=O)O)N)SCC(=O)NC1=CC=C(C=C1)[As](O)O

2.2 Other Identifiers

2.2.1 UNII

HH7VUN8QBQ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Hh7vun8qbq

2. 1192411-43-0

3. 4-(n-(s-penicillaminylacetyl)amino) Phenyl Arsonous Acid

4. 3-((2-((4-(dihydroxyarsino)phenyl)amino)-2-oxoethyl)thio)-d-valine

5. D-valine, 3-((2-((4-(dihydroxyarsino)phenyl)amino)-2-oxoethyl)thio)-

6. (2s)-2-amino-3-((((4-(dihydroxyarsanyl)phenyl)carbamoyl)methyl)sulfanyl)-3-methylbutanoic Acid

7. Unii-hh7vun8qbq

8. Chembl1079328

2.4 Create Date

2007-05-07

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₉AsN₂O₅S
Molecular Weight	390.29 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	390.023062 g/mol
Monoisotopic Mass	390.023062 g/mol
Topological Polar Surface Area	158 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	400
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

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