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10068-67-4 | Carbamic acid, [(1S)-1-[[4-(1,1-dimethylethoxy)phenyl]methyl]-2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-2-oxoethyl]-, phenylmethyl ester (9CI)
CAS No: 10068-67-4 Catalog No: AG0002MD MDL No:MFCD00153350
Product Description
Catalog Number:
AG0002MD
Chemical Name:
Carbamic acid, [(1S)-1-[[4-(1,1-dimethylethoxy)phenyl]methyl]-2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-2-oxoethyl]-, phenylmethyl ester (9CI)
CAS Number:
10068-67-4
Molecular Formula:
C25H28N2O7
Molecular Weight:
468.4990
MDL Number:
MFCD00153350
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
InChI:
InChI=1S/C25H28N2O7/c1-25(2,3)33-19-11-9-17(10-12-19)15-20(23(30)34-27-21(28)13-14-22(27)29)26-24(31)32-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,26,31)/t20-/m0/s1
InChI Key:
UQLJTOVTUWDKCW-FQEVSTJZSA-N
SMILES:
O=C(N[C@H](C(=O)ON1C(=O)CCC1=O)Cc1ccc(cc1)OC(C)(C)C)OCc1ccccc1
Properties
Complexity:
718
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
468.19g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
468.506g/mol
Monoisotopic Mass:
468.19g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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