AG002KSI

210471-09-3 | Z-D-Asp(OtBu)-OH, H2O

AG002KSI

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CAS Number	210471-09-3
Catalog Number	AG002KSI(AGN-PC-0WAFHI)
Chemical Name	Z-D-Asp(OtBu)-OH, H2O
IUPAC Name	(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;hydrate
InChI	InChI=1S/C16H21NO6.H2O/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11;/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);1H2/t12-;/m1./s1
InChI Key	UWDOQNWFLPMMLQ-UTONKHPSSA-N
MDL Number	MFCD00153327
Molecular Formula	C16H23NO7
Molecular Weight	341.3563
SMILES	O=C(O)[C@H](NC(OCC1=CC=CC=C1)=O)CC(OC(C)(C)C)=O.[H]O[H]
Synonyms	210471-09-3, 71449-08-6, (R)-2-(((Benzyloxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acid hydrate, z-d-asp(otbu)-oh h2o, Z-D-Asp(OtBu)-OH.H2O, Z-D-Asp(OtBu)-OH hydrate, Cbz-D-aspartic acid 4-tert-butyl ester hydrate, (r)-2-(benzyloxycarbonylamino)-4-tert-butoxy-4-oxobutanoic acid hydrate, 1820580-02-6, C16H21NO6.H2O, AK164980, N-Benzyloxycarbonyl-D-aspartic acid 4-tert-butyl ester hydrate, Z-D-Asp(OtBu)-OH2O, Z-D-Asp(OtBu)-OH?2O, Z-D-Asp(OtBu)-OH hydrate, SCHEMBL2580712, Z-D-Asp(OtBu)-OH, H2O, KS-00000STH, DTXSID90661326, CZ-102, MFCD00153327, AKOS015950958, AN-37640, AB1006974, FT-0689539, ST24050362, V4305, X5767, z-d-aspartic acid-beta-tert butyl ester h2o, B-7831, 449Z086, A837183, N-Cbz-D-Aspartic acid 4-(t-butyl) ester hydrate, z-d-aspartic acid beta-tert butyl ester monohydrate, n-alpha-benzyloxycarbonyl-d-aspartic acid beta-t-butyl ester hydrate, (2R)-2-(benzyloxycarbonylamino)-4-tert-butoxy-4-oxo-butanoic acid hydrate, n-alpha-benzyloxycarbonyl-d-aspartic acid beta-tert-butyl ester hydrate, (2R)-2-{[(Benzyloxy)carbonyl]amino}-4-tert-butoxy-4-oxobutanoic acid--water (1/1) (non-preferred name), (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoic acid hydrate, (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid hydrate, D-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester, monohydrate (9CI), Z-D-Asp(OtBu)-OH, Z-D-ASP -OHH2O, C16H23NO7, A6985,

Complexity	423
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	341.147g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	341.36g/mol
Monoisotopic Mass	341.147g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	103A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number