200,000+ products from a single source!
sales@angenechem.com
Home > Other Building Blocks > 85921-53-5
85921-53-5 | L-Proline,N-(cyclohexylcarbonyl)-D-alanyl-(2S)-3-mercapto-2-methylpropanoyl-, calciumsalt (2:1)
CAS No: 85921-53-5 Catalog No: AG004WLN MDL No:
Product Description
Catalog Number:
AG004WLN
Chemical Name:
L-Proline,N-(cyclohexylcarbonyl)-D-alanyl-(2S)-3-mercapto-2-methylpropanoyl-, calciumsalt (2:1)
CAS Number:
85921-53-5
Molecular Formula:
C38H58CaN4O10S2
Molecular Weight:
835.0959
IUPAC Name:
calcium;(2S)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
InChI:
InChI=1S/2C19H30N2O5S.Ca/c2*1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14;/h2*12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25);/q;;+2/p-2/t2*12-,13-,15+;/m11./s1
InChI Key:
CUZMQPZYCDIHQL-VCTVXEGHSA-L
SMILES:
CC(C(=O)SC[C@@H](C(=O)N1CCC[C@@H]1C(=O)[O-])C)NC(=O)C1CCCCC1.CC(C(=O)SC[C@@H](C(=O)N1CCC[C@@H]1C(=O)[O-])C)NC(=O)C1CCCCC1.[Ca+2]
Properties
Complexity:
1260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
834.322g/mol
Formal Charge:
0
Heavy Atom Count:
55
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
835.098g/mol
Monoisotopic Mass:
834.322g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
264A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.