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Synopsis

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Chemistry

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Also known as: Schembl14841582

Molecular Formula

C₁₁H₁₆N₄O₆

Molecular Weight

300.27 g/mol

InChI Key

DDOULHKQYMNNSA-WDSKDSINSA-N

1 2D Structure

Aspartyl-Alanyl Diketopiperazine

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 Formula	C₁₁H₁₆N₄O₆
Molecular Weight	300.27 g/mol
XLogP3	-4.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	300.10698424 g/mol
Monoisotopic Mass	300.10698424 g/mol
Topological Polar Surface Area	159 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	491
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Aspartyl-Alanyl Diketopiperazine

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