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113756-89-1 | Benzenepentanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (S)-, compd. with N-cyclohexylcyclohexanamine (1:1) (9CI)
CAS No: 113756-89-1 Catalog No: AG0009LK MDL No:MFCD06410979
Product Description
Catalog Number:
AG0009LK
Chemical Name:
Benzenepentanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (S)-, compd. with N-cyclohexylcyclohexanamine (1:1) (9CI)
CAS Number:
113756-89-1
Molecular Formula:
C28H46N2O4
Molecular Weight:
474.6758
MDL Number:
MFCD06410979
IUPAC Name:
N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
InChI:
InChI=1S/C16H23NO4.C12H23N/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,17,20)(H,18,19);11-13H,1-10H2/t13-;/m0./s1
InChI Key:
WTRAZOVTEAIRDM-ZOWNYOTGSA-N
SMILES:
C1CCC(CC1)NC1CCCCC1.OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCc1ccccc1
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
474.346g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
474.686g/mol
Monoisotopic Mass:
474.346g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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