AG00ABJM

1594094-64-0 | 2-[(2S)-2-(Benzylamino)-3-phenylpropanamido]-5-iodobenzoic acid

AG00ABJM

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CAS Number	1594094-64-0
Catalog Number	AG00ABJM(AGN-PC-0WGCXF)
Chemical Name	2-[(2S)-2-(Benzylamino)-3-phenylpropanamido]-5-iodobenzoic acid
IUPAC Name	2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-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
InChI Key	IRDIXDXDSUBHIU-NRFANRHFSA-N
MDL Number	MFCD28009372
Molecular Formula	C23H21IN2O3
Molecular Weight	500.3289
SMILES	IC1=CC(C(O)=O)=C(C=C1)NC([C@@H](NCC2=CC=CC=C2)CC3=CC=CC=C3)=O
Synonyms	CW069, 1594094-64-0, CW-069, (S)-2-(2-(Benzylamino)-3-phenylpropanamido)-5-iodobenzoic acid, C23H21IN2O3, AOB2368, EX-A280, BCP27898, 2342AH, MFCD28009372, s7336, ZINC96170464, AKOS027338719, CS-2329, SB19453, NCGC00371127-01, HY-15857, QC-11400, FT-0700221, SW219359-1, A13735, J-690212, 2-[(2S)-2-(BENZYLAMINO)-3-PHENYLPROPANAMIDO]-5-IODOBENZOIC ACID, benzoic acid, 5-iodo-2-[[(2S)-1-oxo-3-phenyl-2-[(phenylmethyl)amino]propyl]amino]-, CW 069, B3062, 8-(4-Aminophenyl)-5-methyl-N-propyl[1,3]dioxolo[4,5-g]phthalazine-6(5H)-carboxamide,

Complexity	532
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	500.06g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	500.336g/mol
Monoisotopic Mass	500.06g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	78.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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