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(2S)-2-amino-3-{4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl}propanoic acid

(2S)-2-amino-3-{4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl}propanoic acid

CAS: 1037592-40-7

Formula: C23H19Cl2N3O4

SMILES: N[C@@H](CC1=CC(Cl)=C(OCC2=C3OC(=NC3=CC(N)=C2)C2=CC=CC=C2)C(Cl)=C1)C(O)=O

IUPAC: (2S)-2-amino-3-{4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl}propanoic acid

InChI: InChI=1S/C23H19Cl2N3O4/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13/h1-7,9-10,18H,8,11,26-27H2,(H,29,30)/t18-/m0/s1

Composition: C (58.49%), H (4.05%), Cl (15.01%), N (8.90%), O (13.55%)

Molar Mass: 472.32

Atom Count: 51

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 1
Exact Mass 471.0752615
Formal Charge 0
FSP3 0.13
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 3
InChIKey XNRZJPQTMQZBCE-SFHVURJKSA-N
Lipinski's Rule of Five 1
Molar Refractivity 132.27
Topological Polar Surface Area 124.6
Polarizability 48.69
Ring Count 4
Rotatable Bond Count 7

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