AG00HALH

1051934-98-5 | (2S)-3-(3,5-Dichlorophenyl)-2-[(tert-butoxy)carbonylamino]propanoic acid

AG00HALH

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CAS Number	1051934-98-5
Catalog Number	AG00HALH(AGN-PC-0WR3RU)
Chemical Name	(2S)-3-(3,5-Dichlorophenyl)-2-[(tert-butoxy)carbonylamino]propanoic acid
IUPAC Name	(2S)-3-(3,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
InChI	InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChI Key	VKAOZRGFKAVEKA-NSHDSACASA-N
MDL Number	MFCD07372033
Molecular Formula	C14H17Cl2NO4
Molecular Weight	334.1951
SMILES	O=C(O)[C@@H](NC(OC(C)(C)C)=O)CC1=CC(Cl)=CC(Cl)=C1
Synonyms	1051934-98-5, Boc-Phe(3,5-Cl)-OH, (2S)-3-(3,5-DICHLOROPHENYL)-2-[(TERT-BUTOXY)CARBONYLAMINO]PROPANOIC ACID, SCHEMBL16128427, Boc-3,5-Dichloro-L-Phenylalanine, MFCD07372033, ZINC69554625, AKOS030632757, AB33566, DS-19323, (S)-2-((t-Butoxycarbonyl)amino)-3-(3,5-dichlorophenyl)propanoic acid, l-phenylalanine, 3,5-dichloro-n-[(1,1-dimethylethoxy)carbonyl]-,

Complexity	374
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	333.053g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	334.193g/mol
Monoisotopic Mass	333.053g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	75.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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