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(3R)-3-[(tert-butoxycarbonyl)amino]-3-(4-cyanophenyl)propanoic acid

(3R)-3-[(tert-butoxycarbonyl)amino]-3-(4-cyanophenyl)propanoic acid

CAS: 501015-22-1

Formula: C15H18N2O4

SMILES: CC(C)(C)OC(=O)N[C@H](CC(O)=O)C1=CC=C(C=C1)C#N

IUPAC: (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-cyanophenyl)propanoic acid

InChI: InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(8-13(18)19)11-6-4-10(9-16)5-7-11/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1

Composition: C (62.06%), H (6.25%), N (9.65%), O (22.04%)

Molar Mass: 290.319

Atom Count: 39

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 290.126657068
Formal Charge 0
FSP3 0.4
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey PYMTTWVQVSELBI-GFCCVEGCSA-N
Lipinski's Rule of Five 1
Molar Refractivity 75.58
Topological Polar Surface Area 99.42
Polarizability 29.35
Ring Count 1
Rotatable Bond Count 6

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