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2D Structure
Also known as: Mls001401438, Chembl1895091, Hms2051p14, Hms2233m10, Ccg-101038, Nc00288
Molecular Formula
C23H30N2O9
Molecular Weight
478.5  g/mol
InChI Key
AXAGNMKWGBWLMO-GQMFVQBYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(E)-but-2-enedioic acid;N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide;hydrate
2.1.2 InChI
InChI=1S/C19H24N2O4.C4H4O4.H2O/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;/t13-,19+;;/m0../s1
2.1.3 InChI Key
AXAGNMKWGBWLMO-GQMFVQBYSA-N
2.1.4 Canonical SMILES
CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O.O
2.1.5 Isomeric SMILES
C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\C(=O)O.O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Mls001401438

2. Chembl1895091

3. Hms2051p14

4. Hms2233m10

5. Ccg-101038

6. Nc00288

7. Smr000471620

2.3 Create Date
2007-12-08
3 Chemical and Physical Properties
Molecular Weight 478.5 g/mol
Molecular Formula C23H30N2O9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass478.19513054 g/mol
Monoisotopic Mass478.19513054 g/mol
Topological Polar Surface Area166 Ų
Heavy Atom Count34
Formal Charge0
Complexity507
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3