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4-nitrophenyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

4-nitrophenyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

CAS: 7535-56-0

Formula: C20H22N2O6

SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC1=CC=C(C=C1)[N+]([O-])=O

IUPAC: 4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

InChI: InChI=1S/C20H22N2O6/c1-20(2,3)28-19(24)21-17(13-14-7-5-4-6-8-14)18(23)27-16-11-9-15(10-12-16)22(25)26/h4-12,17H,13H2,1-3H3,(H,21,24)/t17-/m0/s1

Composition: C (62.17%), H (5.74%), N (7.25%), O (24.84%)

Molar Mass: 386.404

Atom Count: 50

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 1
Exact Mass 386.147786436
Formal Charge 0
FSP3 0.3
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey QZIWWFMMLBBICG-KRWDZBQOSA-N
Lipinski's Rule of Five 1
Molar Refractivity 100.86
Topological Polar Surface Area 107.77
Polarizability 39.21
Ring Count 2
Rotatable Bond Count 9

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