2-[(tert-butoxycarbonyl)amino]-3-(3-iodophenyl)propanoic acid

2-[(tert-butoxycarbonyl)amino]-3-(3-iodophenyl)propanoic acid

CAS: 273221-73-1

Formula: C14H18INO4

SMILES: CC(C)(C)OC(=O)NC(CC1=CC=CC(I)=C1)C(O)=O

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

InChI: InChI=1/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)

Composition: C (42.98%), H (4.64%), I (32.44%), N (3.58%), O (16.36%)

Molar Mass: 391.205

Atom Count: 38

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	391.02805
Formal Charge	0
FSP3	0.43
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	MPTBEGFNTNOLNZ-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	83.35
Topological Polar Surface Area	75.63
Polarizability	32.73
Ring Count	1
Rotatable Bond Count	6

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