(2S)-5-({bis[(tert-butoxycarbonyl)amino]methylidene}amino)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

(2S)-5-({bis[(tert-butoxycarbonyl)amino]methylidene}amino)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

CAS: 143824-77-5

Formula: C31H40N4O8

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

IUPAC: (2S)-5-{[bis({[(tert-butoxy)carbonyl]amino})methylidene]amino}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid

InChI: InChI=1S/C31H40N4O8/c1-30(2,3)42-28(39)34-26(35-29(40)43-31(4,5)6)32-17-11-16-24(25(36)37)33-27(38)41-18-23-21-14-9-7-12-19(21)20-13-8-10-15-22(20)23/h7-10,12-15,23-24H,11,16-18H2,1-6H3,(H,33,38)(H,36,37)(H2,32,34,35,39,40)/t24-/m0/s1

Composition: C (62.40%), H (6.76%), N (9.39%), O (21.45%)

Molar Mass: 596.681

Atom Count: 83

Heavy Atom Count: 43

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	596.284614264
Formal Charge	0
FSP3	0.45
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
InChIKey	WPAALELGEWGQEG-DEOSSOPVSA-N
Lipinski's Rule of Five
Molar Refractivity	157.46
Topological Polar Surface Area	164.65
Polarizability	62.51
Ring Count	3
Rotatable Bond Count	13

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