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101854-42-6 | Butanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-4-[[(phenylmethoxy)carbonyl]amino]-, (R)-, compd. with N-cyclohexylcyclohexanamine (1:1) (9CI)
CAS No: 101854-42-6 Catalog No: AG0005RA MDL No:MFCD00798628
Product Description
Catalog Number:
AG0005RA
Chemical Name:
Butanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-4-[[(phenylmethoxy)carbonyl]amino]-, (R)-, compd. with N-cyclohexylcyclohexanamine (1:1) (9CI)
CAS Number:
101854-42-6
Molecular Formula:
C29H47N3O6
Molecular Weight:
533.7000
MDL Number:
MFCD00798628
IUPAC Name:
N-cyclohexylcyclohexanamine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
InChI:
InChI=1S/C17H24N2O6.C12H23N/c1-17(2,3)25-16(23)19-13(14(20)21)9-10-18-15(22)24-11-12-7-5-4-6-8-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21);11-13H,1-10H2/t13-;/m1./s1
InChI Key:
CBSVEVKFQHTZSP-BTQNPOSSSA-N
SMILES:
C1CCC(CC1)NC1CCCCC1.O=C(OCc1ccccc1)NCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
Properties
Complexity:
571
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
533.346g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
533.71g/mol
Monoisotopic Mass:
533.346g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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