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1263045-50-6 | Butanoic acid, 4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)-
CAS No: 1263045-50-6 Catalog No: AG000SI4 MDL No:MFCD05663732
Product Description
Catalog Number:
AG000SI4
Chemical Name:
Butanoic acid, 4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)-
CAS Number:
1263045-50-6
Molecular Formula:
C19H30N2O6
Molecular Weight:
382.4513
MDL Number:
MFCD05663732
IUPAC Name:
(2S)-4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
InChI:
InChI=1S/C19H30N2O6/c1-11(15-13(22)9-19(5,6)10-14(15)23)20-8-7-12(16(24)25)21-17(26)27-18(2,3)4/h12,22H,7-10H2,1-6H3,(H,21,26)(H,24,25)/t12-/m0/s1
InChI Key:
NKFOGFBBBAQNFL-LBPRGKRZSA-N
SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)CCNC(=C1C(=O)CC(CC1=O)(C)C)C
Properties
Complexity:
670
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
382.21g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
382.457g/mol
Monoisotopic Mass:
382.21g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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