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

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

CAS: 270065-89-9

Formula: C16H20N2O4

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

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

InChI: InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-4-6-12(10-17)7-5-11/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1

Composition: C (63.14%), H (6.62%), N (9.20%), O (21.03%)

Molar Mass: 304.346

Atom Count: 42

Heavy Atom Count: 22

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	304.142307132
Formal Charge	0
FSP3	0.44
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	UXSGGQWSQPYJTQ-ZDUSSCGKSA-N
Lipinski's Rule of Five	1
Molar Refractivity	80.34
Topological Polar Surface Area	99.42
Polarizability	31.18
Ring Count	1
Rotatable Bond Count	7

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