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(3S)-4-(1-benzothiophen-3-yl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

(3S)-4-(1-benzothiophen-3-yl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

CAS: 270063-46-2

Formula: C27H23NO4S

SMILES: OC(=O)C[C@H](CC1=CSC2=CC=CC=C12)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12

IUPAC: (3S)-4-(1-benzothiophen-3-yl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

InChI: InChI=1S/C27H23NO4S/c29-26(30)14-18(13-17-16-33-25-12-6-5-7-19(17)25)28-27(31)32-15-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,16,18,24H,13-15H2,(H,28,31)(H,29,30)/t18-/m0/s1

Composition: C (70.88%), H (5.07%), N (3.06%), O (13.99%), S (7.01%)

Molar Mass: 457.54

Atom Count: 56

Heavy Atom Count: 33

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 1
Exact Mass 457.134779399
Formal Charge 0
FSP3 0.19
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey AOUNLYYDVNQRKT-SFHVURJKSA-N
Lipinski's Rule of Five
Molar Refractivity 127.16
Topological Polar Surface Area 75.63
Polarizability 51.61
Ring Count 5
Rotatable Bond Count 8

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