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CPA inhibitor

CAT: 0926-YIA53202-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-YIA53202-01Size:25 mg
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CAS Number
223532-02-3
MDL Number
MFCD16039213
Smiles
C1=CC=C (C=C1) CC (CN (C (=O) CC2=CC=CC=C2) O) C (=O) O
Molecular Formula
C18H19NO4
Molecular Weight
313.35 g/mol
Controlled
No

Chemical Information

CPA inhibitor
CAS Number223532-02-3
PubChem CID44374998
IUPAC Name2-benzyl-3-[hydroxy-(2-phenylacetyl)amino]propanoic acid
Molecular FormulaC18H19NO4
Molecular Weight313.3
XLogP2.3
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count23
Formal Charge0
Complexity386
SMILES
C1=CC=C(C=C1)CC(CN(C(=O)CC2=CC=CC=C2)O)C(=O)O
InChI
InChI=1S/C18H19NO4/c20-17(12-15-9-5-2-6-10-15)19(23)13-16(18(21)22)11-14-7-3-1-4-8-14/h1-10,16,23H,11-13H2,(H,21,22)
InChIKey
PONANXDRJJIGPG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CPA inhibitor
CAS: 223532-02-3
CID: 44374998
Formula: C18H19NO4
MW: 313.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.3
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass313.13140809
Monoisotopic Mass313.13140809
Topological Polar Surface Area77.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity386
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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