AG00DCGO

500770-84-3 | Boc-(S)-3-amino-3-(3-nitro-phenyl)-propanoic acid

AG00DCGO

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CAS Number	500770-84-3
Catalog Number	AG00DCGO(AGN-PC-0OB65L)
Chemical Name	Boc-(S)-3-amino-3-(3-nitro-phenyl)-propanoic acid
IUPAC Name	(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic acid
InChI	InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(8-12(17)18)9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChI Key	VSSDZTCJXHBUGF-NSHDSACASA-N
MDL Number	MFCD01631074
Molecular Formula	C14H18N2O6
Molecular Weight	310.3025
SMILES	CC(OC(N[C@H](C1=CC([N+]([O-])=O)=CC=C1)CC(O)=O)=O)(C)C
Synonyms	500770-84-3, (S)-3-((TERT-BUTOXYCARBONYL)AMINO)-3-(3-NITROPHENYL)PROPANOIC ACID, BOC-(S)-3-AMINO-3-(3-NITRO-PHENYL)-PROPANOIC ACID, Boc-(S)-3-Amino-3-(3-nitrophenyl)-propionic acid, Boc-?-Phe(3-NO2)-OH, AK188057, SCHEMBL16199337, CTK4J2088, KS-00000FSD, DTXSID70426551, (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic acid, ZINC2381563, MFCD01631074, AKOS025401769, CB-2949, AC-25407, ACM500770843, AJ-34696, AS-38939, RT-011655, TL80073863, TL80073864, Boc-S-3-Amino-3-(3-nitrophenyl)propionic acid, Boc-R-3-Amino-3-(3-nitro-phenyl)-propionic acid, Boc-S-3-Amino-3-(3-nirto-phenyl)-propionic acid, (S)-3-(tert-butoxycarbonylamino)-3-(3-nitrophenyl)propanoic acid, (3S)-3-[(tert-Butoxycarbonyl)amino]-3-(3-nitrophenyl)propanoic acid, (3S)-3-[(TERT-BUTOXY)CARBONYLAMINO]-3-(3-NITROPHENYL)PROPANOIC ACID, N-beta-t-Butoxycarbonyl-D-beta-homo-beta-(3-nitrophenyl)glycine;(S)-3-[(t-Butoxycarbonyl)amino]-3-(3-nitrophenyl)propanoic acid, CID7009312, Boc-(S)-3-amino-3-(3-nitrophenyl)propionic acid, Boc-(S)-3-Amino-3-(3-nitro-phenyl)-propionic acid, 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic Acid,

Complexity	426
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	310.116g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	310.306g/mol
Monoisotopic Mass	310.116g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	121A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

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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