AG001Z70

1738-78-9 | L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)

AG001Z70

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CAS Number	1738-78-9
Catalog Number	AG001Z70(AGN-PC-0QAFDL)
Chemical Name	L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
EC Number	217-096-7
IUPAC Name	benzyl (2S)-2-amino-3-phenylpropanoate;4-methylbenzenesulfonic acid
InChI	InChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
InChI Key	ZLZGBBIPWXUQST-RSAXXLAASA-N
MDL Number	MFCD00066130
Molecular Formula	C23H25NO5S
Molecular Weight	427.5133
SMILES	CC1=CC=C(C=C1)S(O)(=O)=O.[H][C@](N)(CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
Synonyms	1738-78-9, L-phenylalanine benzyl ester p-toluenesulfonate, H-PHE-OBZL P-TOSYLATE, 3-phenyl-l-alanine benzyl ester 4-toluenesulphonate, H-D-Phe-OBzl.TosOH, H-Phe-Obzl.TOS, L-Phenylalanine benzyl ester tosylate, (S)-Benzyl 2-amino-3-phenylpropanoate 4-methylbenzenesulfonate, Q-101833, H-Phe-OBzl Tos, MFCD00035105, O-Benzyl-3-phenyl-L-alanine toluene-4-sulphonate, EINECS 217-096-7, H-Phe-OBzl. Tos, H-Phe-OBzl?OS, SCHEMBL718199, CTK0I2990, ZLZGBBIPWXUQST-RSAXXLAASA-N, ACT07363, KS-000016IT, MFCD00066130, AKOS015842537, AKOS015889729, AM82164, L-Phenylalaninebenzylesterp-toluenesulfonate, AX8016391, D-PhenylalanineBenzylEsterp-Toluenesulfonate, DB-028569, TC-066755, FT-0628001, ST24036266, K-5326, 738P789, C-22197, L-phenylalanine benzyl ester p-toluenesulfonic acid salt, toluenesulfonic acid benzyl (2S)-2-amino-3-phenylpropanoate, p-toluenesulfonic acid benzyl (2S)-2-amino-3-phenylpropanoate, L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1), 4-methylbenzene-1-sulfonic acid; benzyl (2S)-2-amino-3-phenylpropanoate, H-Phe-OBzl.TosOH, C16H17NO2.C7H8O3S, ACN-033453, C16-H17-N-O2.C7-H8-O3-S, H-Phe-OBzl inverted exclamation mark currencyTOS, 28607-46-7,

Complexity	474
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	427.145g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	427.515g/mol
Monoisotopic Mass	427.145g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	115A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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