(2S)-3-{4-[(tert-butoxycarbonyl)amino]phenyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

(2S)-3-{4-[(tert-butoxycarbonyl)amino]phenyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

CAS: 174132-31-1

Formula: C29H30N2O6

SMILES: CC(C)(C)OC(=O)NC1=CC=C(C[C@H](NC(=O)OCC2C3=CC=CC=C3C3=C2C=CC=C3)C(O)=O)C=C1

IUPAC: (2S)-3-(4-{[(tert-butoxy)carbonyl]amino}phenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

InChI: InChI=1S/C29H30N2O6/c1-29(2,3)37-28(35)30-19-14-12-18(13-15-19)16-25(26(32)33)31-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/t25-/m0/s1

Composition: C (69.31%), H (6.02%), N (5.57%), O (19.10%)

Molar Mass: 502.567

Atom Count: 67

Heavy Atom Count: 37

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	1
Exact Mass	502.210386694
Formal Charge	0
FSP3	0.28
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
InChIKey	KVUAOWDVYMUKPE-VWLOTQADSA-N
Lipinski's Rule of Five
Molar Refractivity	139.49
Topological Polar Surface Area	113.96
Polarizability	54.68
Ring Count	4
Rotatable Bond Count	10

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