AG000WOY

127106-71-2 | Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-nitro-, (βS)-

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CAS Number	127106-71-2
Catalog Number	AG000WOY(AGN-PC-0PIHIB)
Chemical Name	Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-nitro-, (βS)-
IUPAC Name	(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
InChI	InChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChI Key	HTDDLFNQWIQXQX-NSHDSACASA-N
MDL Number	MFCD01076286
Molecular Formula	C15H20N2O6
Molecular Weight	324.3291
SMILES	O=C(O)C[C@@H](NC(OC(C)(C)C)=O)CC1=CC=C([N+]([O-])=O)C=C1
Synonyms	127106-71-2, Boc-(S)-3-Amino-4-(4-nitrophenyl)butanoic acid, (S)-3-((tert-Butoxycarbonyl)amino)-4-(4-nitrophenyl)butanoic acid, Boc-(S)-3-Amino-4-(4-nitro-phenyl)-butyric acid, (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic Acid, (3S)-3-(tert-butoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid, AC1MC5B7, Boc-?-Homophe(4-NO2)-OH, SCHEMBL2617240, ZINC2572733, CB-826, MFCD01076286, AKOS015948810, RTR-003911, AC-22242, AK162610, AN-32551, CC-24904, PS-12255, AX8016073, TL8000674, TR-003911, FT-0643061, K-3951, 106B712, C-19797, (3S)-3-(tert-butoxycarbonylamino)-4-(4-nitrophenyl)butyric acid, (3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-nitrophenyl)butanoic acid, (S)-3-(tert-butoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid, (3S)-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-(4-nitrophenyl)butanoic acid, Benzenebutanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-4-nitro-, (betaS)-, Boc-4-nitro-L-beta-homophenylalanine, ACN-026213, CID2761595, Boc-(S)-3-amino-4-(4-nitrophenyl)-butyric acid, (R)-3-((tert-Butoxycarbonyl)amino)-4-(4-nitrophenyl)butanoic acid, 219297-12-8,

Complexity	432
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	324.132g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	324.333g/mol
Monoisotopic Mass	324.132g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	121A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H312-H332
Packing Group
Precautionary statements	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
UN Code

Certificate of Analysis

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