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EP 459

CAT: 0013-GTR19211225-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211225-02Size:50 mg
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Description
EP 459
CAS Number
76739-51-0
Smiles
C (N[C@H] (C (NCCCCN) =O) CC (C) C) (=O) [C@@H]1[C@@H] (C (O) =O) O1
Molecular Formula
C14H25N3O5
Molecular Weight
315.37
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

EP 459

thiol proteinase inhibitor

CAS Number76739-51-0
PubChem CID173548
IUPAC Name(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Molecular FormulaC14H25N3O5
Molecular Weight315.37
XLogP-2.6
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count22
Formal Charge0
Complexity413
SMILES
CC(C)C[C@@H](C(=O)NCCCCN)NC(=O)[C@@H]1[C@H](O1)C(=O)O
InChI
InChI=1S/C14H25N3O5/c1-8(2)7-9(12(18)16-6-4-3-5-15)17-13(19)10-11(22-10)14(20)21/h8-11H,3-7,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10-,11-/m0/s1
InChIKey
AVTVMICMSRMLMA-DCAQKATOSA-N
Chemical Structure
2D Structure
2D structure of EP 459
CAS: 76739-51-0
CID: 173548
Formula: C14H25N3O5
MW: 315.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.37
XLogP3-2.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass315.17942091
Monoisotopic Mass315.17942091
Topological Polar Surface Area134 Ų
Heavy Atom Count22
Formal Charge0
Complexity413
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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