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Ophthalmic Acid

CAT: 0024-sc-295979ASize: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-295979ASize:1 g
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CAS Number
495-27-2

Chemical Information

Ophthalmic acid

Ophthalmic acid is a L-glutamine derivative that is L-glutamine substituted by a 1-[(carboxymethyl)amino]-1-oxobutan-2-yl at the terminal amino nitrogen atom. It has a role as a biomarker and a human metabolite. It is a conjugate acid of an Ophthalmate.

CAS Number495-27-2
PubChem CID7018721
IUPAC Name(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC11H19N3O6
Molecular Weight289.29
XLogP-3.9
Topological Polar Surface Area159
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count20
Formal Charge0
Complexity384
SMILES
CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
InChIKey
JCMUOFQHZLPHQP-BQBZGAKWSA-N
Chemical Structure
2D Structure
2D structure of Ophthalmic acid
CAS: 495-27-2
CID: 7018721
Formula: C11H19N3O6
MW: 289.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight289.29
XLogP3-3.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass289.12738533
Monoisotopic Mass289.12738533
Topological Polar Surface Area159 Ų
Heavy Atom Count20
Formal Charge0
Complexity384
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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