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198470-07-4 | Cyclohexanepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αR)-, compd. with N-cyclohexylcyclohexanamine (1:1) (9CI)
CAS No: 198470-07-4 Catalog No: AG002BJ4 MDL No:MFCD00155637
Product Description
Catalog Number:
AG002BJ4
Chemical Name:
Cyclohexanepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αR)-, compd. with N-cyclohexylcyclohexanamine (1:1) (9CI)
CAS Number:
198470-07-4
Molecular Formula:
C26H48N2O4
Molecular Weight:
452.6703
MDL Number:
MFCD00155637
IUPAC Name:
N-cyclohexylcyclohexanamine;(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
InChI:
InChI=1S/C14H25NO4.C12H23N/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17);11-13H,1-10H2/t11-;/m1./s1
InChI Key:
GSGRQFGFPZQUQS-RFVHGSKJSA-N
SMILES:
C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@@H](C(=O)O)CC1CCCCC1
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
452.361g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
452.68g/mol
Monoisotopic Mass:
452.361g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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