AG00BXYJ

36983-12-7 | D-P-Methyl sulfino phenyl ethyl serinate

AG00BXYJ

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CAS Number	36983-12-7
Catalog Number	AG00BXYJ(AGN-PC-0RD5EY)
Chemical Name	D-P-Methyl sulfino phenyl ethyl serinate
IUPAC Name	ethyl (2R,3S)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoate
InChI	InChI=1S/C12H17NO5S/c1-3-18-12(15)10(13)11(14)8-4-6-9(7-5-8)19(2,16)17/h4-7,10-11,14H,3,13H2,1-2H3/t10-,11+/m1/s1
InChI Key	CEEHCOWSYFANRT-MNOVXSKESA-N
MDL Number	MFCD08274466
Molecular Formula	C12H17NO5S
Molecular Weight	287.3321
SMILES	CS(C1=CC=C([C@H](O)[C@@H](N)C(OCC)=O)C=C1)(=O)=O
Synonyms	36983-12-7, D-p-Methyl sulfone phenyl ethyl serinate, D-p-methyIsuIfino phenyl ethyl serinate, (2R,3S)-Ethyl 2-amino-3-hydroxy-3-(4-(methylsulfonyl)phenyl)propanoate, CEEHCOWSYFANRT-MNOVXSKESA-N, AK323641, Ethyl D-4-(methylsulfinophenyl)serinate, SCHEMBL5013214, KS-00000JC3, CE-379, MFCD08274466, ZINC22008504, AKOS015843326, BC222099, DS-11350, FT-0672148, M-1340, D-P-METHYL-SULFINO PHENYL ETHYL SERINATE, 983M127, D-threo-|A-Methylsulfonylphenylserine Ethyl Ester, (|AS)-|A-Hydroxy-4-(methylsulfonyl)-D-phenylalanine Ethyl Ester, (2R,3S) Ethyl 2-amino-3-[4-(methylsulfonyl)phenyl]-3-hydroxy-propanoate, ethyl (2R,3S)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoate, Ethyl (2R,3S)-2-amino-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propanoate, (2R,3S)-2-Amino-3-(p-methylsulfonylphenyl)-3-hydroxypropanoic acid ethyl ester, D-p-methyl sulfino phenyl ethyl serinate, CID11833038, D-P-METHYLSULFONEPHENYLETHYLSERINATE, D-4-Methylsulfonylphenyl serine ethyl ester, 100483-39-4, Ethyl (2R,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoate, D-Phenylalanine, .beta.-hydroxy-4-(methylsulfonyl)-, ethyl ester, (.beta.S)-,

Complexity	395
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	287.083g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	287.33g/mol
Monoisotopic Mass	287.083g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	115A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 2811

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