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(2S)-4-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

(2S)-4-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

CAS: 607366-21-2

Formula: C32H38N2O6

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

IUPAC: (2S)-4-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

InChI: InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,33H,13-18H2,1-4H3,(H,34,39)(H,37,38)/t25-/m0/s1

Composition: C (70.31%), H (7.01%), N (5.12%), O (17.56%)

Molar Mass: 546.664

Atom Count: 78

Heavy Atom Count: 40

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 1
Exact Mass 546.272986952
Formal Charge 0
FSP3 0.44
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 3
InChIKey PTMIGKZUTGSHED-VWLOTQADSA-N
Lipinski's Rule of Five
Molar Refractivity 152.97
Topological Polar Surface Area 121.8
Polarizability 60.09
Ring Count 4
Rotatable Bond Count 11

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