Standard Compound Records

Database Entry: cq_01363

2D-Structure

3D-Structure

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Basic Information

Name:Glycyl-leucine;Glycyl-L-leucine
Synonyms:Glycyl-leucine;Glycyl-L-leucine;869-19-2;EINECS 212-785-9;Glycylleucine;L-Leucine, N-glycyl- (9CI);Leucine, N-glycyl-, L- (8CI);N-Glycyl-L-leucine;NSC 83257;(2S)-2-(glycylamino)-4-methyl-pentanoic acid;(2S)-2-(2-aminoethanoylamino)-4-methyl-pentanoic acid;(2S)-2-[(2-aminoacetyl)amino]-4-methyl-pentanoic acid;(2S)-2-[(2-amino-1-oxo-ethyl)amino]-4-methyl-pentanoic acid;HMDB00759;;L-leucine
Molecular Weight:188.22424
Formula:C8H16N2O3
CAS:869-19-2
Isomeric SMILES:CC(C)C[C@@H](C(=O)O)NC(=O)CN
Canonical SMILES:CC(C)CC(C(=O)O)NC(=O)CN
InChI:InChI=1/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:14.4 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.08 [Predicted by ALOGPS]; -2.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02155
PubChem SID:669767
PubChem CID:92843
ChemIDplus:000869192
CHEBI:
HMDB:|HMDB00759|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00382 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00759||

HMDB_EXPERIMENTAL_CNMR: HMDB00759||

HMDB_EXPERIMENTAL_HSQC: HMDB00759||

HMDB_PREDICTED_HNMR: HMDB00759 ||

HMDB_PREDICTED_CNMR: HMDB00759 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3281921,27,22,156651.9N_AN_AN_A
2N211328,23,41010N_AN_AN_AN_A
3C2271828,29,13,143340.3N_AN_AN_A
4C4221428,19,1788175.0N_AN_AN_A
5C4231521,26,1877170.5N_AN_AN_A
6C3292027,24,25,165522.4N_AN_AN_A
7O191122,11212N_AN_AN_AN_A
8O179221312N_AN_AN_AN_A
9C2261723,20,11,124443.6N_AN_AN_A
10O1810231111N_AN_AN_AN_A
11C1241629,5,6,71122.9N_AN_AN_A
12C1251629,8,9,102122.9N_AN_AN_A
13N201226,2,399N_AN_AN_AN_A
14H15728N_AN_A4.46N_AN_AN_A
15H13627N_AN_A1.74N_AN_AN_A
16H14627N_AN_A1.74N_AN_AN_A
17H16829N_AN_A1.83N_AN_AN_A
18H11526N_AN_A3.54N_AN_AN_A
19H12526N_AN_A3.54N_AN_AN_A
20H5424N_AN_A1.0115N_AN_AN_A
21H6424N_AN_A1.0115N_AN_AN_A
22H7424N_AN_A1.0115N_AN_AN_A
23H8425N_AN_A1.0115N_AN_AN_A
24H9425N_AN_A1.0115N_AN_AN_A
25H10425N_AN_A1.0115N_AN_AN_A
26H4321N_AN_A8.32N_AN_AN_A
27H1119N_AN_A12.35N_AN_AN_A
28H2220N_AN_A5.12N_AN_AN_A
29H3220N_AN_A5.12N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00759||

C12N14 Mass data:188.11609239
C13N14 Mass data:196.142931093
C12N15 Mass data:190.110162177
C13N15 Mass data:198.137000879

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 2 J7
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: