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

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

CAS: 65615-89-6

Formula: C15H20N2O6

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

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

InChI: InChI=1S/C15H20N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12H,9H2,1-4H3,(H,16,19)/t12-/m0/s1

Composition: C (55.55%), H (6.22%), N (8.64%), O (29.60%)

Molar Mass: 324.333

Atom Count: 43

Heavy Atom Count: 23

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 324.132136372
Formal Charge 0
FSP3 0.47
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey OIPSJKHEYTWZBQ-LBPRGKRZSA-N
Lipinski's Rule of Five 1
Molar Refractivity 81.08
Topological Polar Surface Area 107.77
Polarizability 31.54
Ring Count 1
Rotatable Bond Count 8

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