1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-5-[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C12H22N4O6/c13-7(11(19)20)1-3-9(17)15-5-6-16-10(18)4-2-8(14)12(21)22/h7-8H,1-6,13-14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8-/m0/s1

2.1.3 InChI Key

POHUROFYRXELIO-YUMQZZPRSA-N

2.1.4 Canonical SMILES

C(CC(=O)NCCNC(=O)CCC(C(=O)O)N)C(C(=O)O)N

2.1.5 Isomeric SMILES

C(CC(=O)NCCNC(=O)CC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

Z8W6DN91P8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Z8w6dn91p8

2. L-glutaminyl N-(2-aminoethyl)-l-glutamine

3. Q27276097

2.4 Create Date

2016-08-16

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂N₄O₆
Molecular Weight	318.33 g/mol
XLogP3	-7.7
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Exact Mass	318.15393443 g/mol
Monoisotopic Mass	318.15393443 g/mol
Topological Polar Surface Area	185 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	376
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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