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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2-methylphenyl)propanoic acid

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2-methylphenyl)propanoic acid

CAS: 211637-75-1

Formula: C25H23NO4

SMILES: CC1=CC=CC=C1C[C@H](NC(=O)OCC1C2=CC=CC=C2C2=C1C=CC=C2)C(O)=O

IUPAC: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2-methylphenyl)propanoic acid

InChI: InChI=1S/C25H23NO4/c1-16-8-2-3-9-17(16)14-23(24(27)28)26-25(29)30-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1

Composition: C (74.80%), H (5.77%), N (3.49%), O (15.94%)

Molar Mass: 401.462

Atom Count: 53

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 401.162708225
Formal Charge 0
FSP3 0.2
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey GYFMRMRGTNDDAT-QHCPKHFHSA-N
Lipinski's Rule of Five
Molar Refractivity 114.24
Topological Polar Surface Area 75.63
Polarizability 45.37
Ring Count 4
Rotatable Bond Count 7

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