2-[(2S)-2-(benzylamino)-3-phenylpropanamido]-5-iodobenzoic acid

2-[(2S)-2-(benzylamino)-3-phenylpropanamido]-5-iodobenzoic acid

CAS: 1594094-64-0

Formula: C23H21IN2O3

SMILES: OC(=O)C1=CC(I)=CC=C1NC(=O)[C@H](CC1=CC=CC=C1)NCC1=CC=CC=C1

IUPAC: 2-[(2S)-2-(benzylamino)-3-phenylpropanamido]-5-iodobenzoic acid

InChI: InChI=1S/C23H21IN2O3/c24-18-11-12-20(19(14-18)23(28)29)26-22(27)21(13-16-7-3-1-4-8-16)25-15-17-9-5-2-6-10-17/h1-12,14,21,25H,13,15H2,(H,26,27)(H,28,29)/t21-/m0/s1

Composition: C (55.21%), H (4.23%), I (25.36%), N (5.60%), O (9.59%)

Molar Mass: 500.336

Atom Count: 50

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	1
Exact Mass	500.05969
Formal Charge	0
FSP3	0.13
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
InChIKey	IRDIXDXDSUBHIU-NRFANRHFSA-N
Lipinski's Rule of Five
Molar Refractivity	123.4
Topological Polar Surface Area	78.43
Polarizability	46.93
Ring Count	3
Rotatable Bond Count	8

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