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2D Structure
Also known as: Schembl23594684
Molecular Formula
C20H37N3O8
Molecular Weight
447.5  g/mol
InChI Key
LICFWYDUJZDCLK-DJNXLDHESA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-1-[3,7-bis(2-methoxyethoxycarbonylamino)heptyl]pyrrolidine-2-carboxylic acid
2.1.2 InChI
InChI=1S/C20H37N3O8/c1-28-12-14-30-19(26)21-9-4-3-6-16(22-20(27)31-15-13-29-2)8-11-23-10-5-7-17(23)18(24)25/h16-17H,3-15H2,1-2H3,(H,21,26)(H,22,27)(H,24,25)/t16?,17-/m0/s1
2.1.3 InChI Key
LICFWYDUJZDCLK-DJNXLDHESA-N
2.1.4 Canonical SMILES
COCCOC(=O)NCCCCC(CCN1CCCC1C(=O)O)NC(=O)OCCOC
2.1.5 Isomeric SMILES
COCCOC(=O)NCCCCC(CCN1CCC[C@H]1C(=O)O)NC(=O)OCCOC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl23594684

2.3 Create Date
2014-11-22
3 Chemical and Physical Properties
Molecular Weight 447.5 g/mol
Molecular Formula C20H37N3O8
XLogP3-1.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Exact Mass447.25806515 g/mol
Monoisotopic Mass447.25806515 g/mol
Topological Polar Surface Area136 Ų
Heavy Atom Count31
Formal Charge0
Complexity535
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1