AG00EL2A

630128-01-7 | 1-Benzyl 6-methyl 2-((tert-butoxycarbonyl)amino)-4-oxohexanedioate

AG00EL2A

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CAS Number	630128-01-7
Catalog Number	AG00EL2A(AGN-PC-0T6VO1)
Chemical Name	1-Benzyl 6-methyl 2-((tert-butoxycarbonyl)amino)-4-oxohexanedioate
IUPAC Name	1-O-benzyl 6-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
InChI	InChI=1S/C19H25NO7/c1-19(2,3)27-18(24)20-15(10-14(21)11-16(22)25-4)17(23)26-12-13-8-6-5-7-9-13/h5-9,15H,10-12H2,1-4H3,(H,20,24)/t15-/m0/s1
InChI Key	MMMPGIMOTPAINZ-HNNXBMFYSA-N
MDL Number	MFCD30470618
Molecular Formula	C19H25NO7
Molecular Weight	379.4043
SMILES	O=C(OCC1=CC=CC=C1)[C@@H](NC(OC(C)(C)C)=O)CC(CC(OC)=O)=O
Synonyms	630128-01-7, (S)-1-BENZYL 6-METHYL 2-((TERT-BUTOXYCARBONYL)AMINO)-4-OXOHEXANEDIOATE, Benzyl-2-N-boc-5-carbomethoxy-4-oxo-pentanate, SCHEMBL19104158, CS-M3562, MFCD30470618, AKOS030629971, ZINC140206378, CS-13082, (S)-1-Benzyl 6-methyl 2-((t-butoxycarbonyl)amino)-4-oxohexanedioate, 1-benzyl 6-methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-oxohexanedioate, O1-benzyl O6-methyl (2S)-2-(tert-butoxycarbonylamino)-4-oxo-hexanedioate, (2S)-2-(tert-butoxycarbonylamino)-4-keto-adipic acid O1-benzyl ester O6-methyl ester, (S)-2-(tert-Butoxycarbonylamino)-4-oxohexanedioic acid 1-benzyl 6-methyl ester, 1-O-benzyl 6-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate, (2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-oxohexanedioic acid O6-methyl ester O1-(phenylmethyl) ester, O6-methyl O1-(phenylmethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-hexanedioate, CID11349479, Benzyl Methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-hexanedioate,

Complexity	533
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	379.163g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	379.409g/mol
Monoisotopic Mass	379.163g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	108A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.1

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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