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2D Structure
Also known as: Schembl14841582
Molecular Formula
C11H16N4O6
Molecular Weight
300.27  g/mol
InChI Key
DDOULHKQYMNNSA-WDSKDSINSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S)-3-amino-4-[[(2S)-1-(2,3-dioxopiperazin-1-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
2.1.2 InChI
InChI=1S/C11H16N4O6/c1-5(14-8(18)6(12)4-7(16)17)10(20)15-3-2-13-9(19)11(15)21/h5-6H,2-4,12H2,1H3,(H,13,19)(H,14,18)(H,16,17)/t5-,6-/m0/s1
2.1.3 InChI Key
DDOULHKQYMNNSA-WDSKDSINSA-N
2.1.4 Canonical SMILES
CC(C(=O)N1CCNC(=O)C1=O)NC(=O)C(CC(=O)O)N
2.1.5 Isomeric SMILES
C[C@@H](C(=O)N1CCNC(=O)C1=O)NC(=O)[C@H](CC(=O)O)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl14841582

2.3 Create Date
2015-02-13
3 Chemical and Physical Properties
Molecular Weight 300.27 g/mol
Molecular Formula C11H16N4O6
XLogP3-4.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass300.10698424 g/mol
Monoisotopic Mass300.10698424 g/mol
Topological Polar Surface Area159 Ų
Heavy Atom Count21
Formal Charge0
Complexity491
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1