(2S)-3-(4-bromophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid

(2S)-3-(4-bromophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid

CAS: 62129-39-9

Formula: C14H18BrNO4

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

IUPAC: (2S)-3-(4-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

InChI: InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

Composition: C (48.85%), H (5.27%), Br (23.21%), N (4.07%), O (18.59%)

Molar Mass: 344.205

Atom Count: 38

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	343.041921
Formal Charge	0
FSP3	0.43
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	ULNOXUAEIPUJMK-NSHDSACASA-N
Lipinski's Rule of Five	1
Molar Refractivity	77.61
Topological Polar Surface Area	75.63
Polarizability	30.38
Ring Count	1
Rotatable Bond Count	6

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