methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate

methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate

CAS: 128781-80-6

Formula: C15H19I2NO5

SMILES: COC(=O)[C@H](CC1=CC(I)=C(O)C(I)=C1)NC(=O)OC(C)(C)C

IUPAC: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-3,5-diiodophenyl)propanoate

InChI: InChI=1S/C15H19I2NO5/c1-15(2,3)23-14(21)18-11(13(20)22-4)7-8-5-9(16)12(19)10(17)6-8/h5-6,11,19H,7H2,1-4H3,(H,18,21)/t11-/m0/s1

Composition: C (32.93%), H (3.50%), I (46.39%), N (2.56%), O (14.62%)

Molar Mass: 547.128

Atom Count: 42

Heavy Atom Count: 23

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	546.93526
Formal Charge	0
FSP3	0.47
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	LYSAEUWOAILRMR-NSHDSACASA-N
Lipinski's Rule of Five
Molar Refractivity	103.46
Topological Polar Surface Area	84.86
Polarizability	40.9
Ring Count	1
Rotatable Bond Count	7

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