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(2R)-3-[(acetamidomethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

(2R)-3-[(acetamidomethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

CAS: 86060-81-3

Formula: C21H22N2O5S

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

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

InChI: InChI=1S/C21H22N2O5S/c1-13(24)22-12-29-11-19(20(25)26)23-21(27)28-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t19-/m0/s1

Composition: C (60.86%), H (5.35%), N (6.76%), O (19.30%), S (7.74%)

Molar Mass: 414.48

Atom Count: 51

Heavy Atom Count: 29

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 1
Exact Mass 414.12494299
Formal Charge 0
FSP3 0.29
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey CSMYOORPUGPKAP-IBGZPJMESA-N
Lipinski's Rule of Five 1
Molar Refractivity 109.49
Topological Polar Surface Area 104.73
Polarizability 43.8
Ring Count 3
Rotatable Bond Count 9

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