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(3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-nitrophenyl)butanoic acid

(3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-nitrophenyl)butanoic acid

CAS: 127106-71-2

Formula: C15H20N2O6

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

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

InChI: InChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/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 5
Hydrogen Bond Donor Count 2
InChIKey HTDDLFNQWIQXQX-NSHDSACASA-N
Lipinski's Rule of Five 1
Molar Refractivity 80.93
Topological Polar Surface Area 118.77
Polarizability 31.3
Ring Count 1
Rotatable Bond Count 8

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