Standard Compound Records

Database Entry: cq_09310

2D-Structure

3D-Structure

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Basic Information

Name:N2-Acetyl-L-lysine
Synonyms:N2-Acetyl-L-lysine;C12989;(2S)-2-acetamido-6-amino-hexanoic acid;HMDB00446;
Molecular Weight:188.22424
Formula:C8H16N2O3
CAS:
Isomeric SMILES:CC(=O)N[C@@H](CCCCN)C(=O)O
Canonical SMILES:CC(=O)NC(CCCCN)C(=O)O
InChI:InChI=1/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:15.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.53 [Predicted by ALOGPS]; -2.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C12989
PubChem SID:583378
PubChem CID:92907
ChemIDplus:
CHEBI:35704
HMDB:|HMDB00446|
PDB Component ID:
MetaCyc ID:|N-ACETYL-L-LYSINE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HSQC: HMDB00446||

HMDB_PREDICTED_HNMR: HMDB00446 ||

HMDB_PREDICTED_CNMR: HMDB00446 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2282129,27,14,154430.6N_AN_AN_A
2C3292228,22,21,167754.7N_AN_AN_A
3C2272028,26,12,132221.0N_AN_AN_A
4C4221529,19,1788175.0N_AN_AN_A
5N211429,23,41010N_AN_AN_AN_A
6C2261927,25,10,113332.4N_AN_AN_A
7O191222,11212N_AN_AN_AN_A
8O1710221312N_AN_AN_AN_A
9C2251826,20,8,95542.0N_AN_AN_A
10N201325,2,399N_AN_AN_AN_A
11C4231621,18,2466170.5N_AN_AN_A
12O1811231111N_AN_AN_AN_A
13C1241723,5,6,71123.3N_AN_AN_A
14H14828N_AN_A1.78N_AN_AN_A
15H15828N_AN_A1.78N_AN_AN_A
16H16929N_AN_A4.46N_AN_AN_A
17H12727N_AN_A1.29N_AN_AN_A
18H13727N_AN_A1.29N_AN_AN_A
19H10626N_AN_A1.55N_AN_AN_A
20H11626N_AN_A1.55N_AN_AN_A
21H8525N_AN_A2.65N_AN_AN_A
22H9525N_AN_A2.65N_AN_AN_A
23H5424N_AN_A2.02N_AN_AN_A
24H6424N_AN_A2.02N_AN_AN_A
25H7424N_AN_A2.02N_AN_AN_A
26H4321N_AN_A8.32N_AN_AN_A
27H1119N_AN_A12.35N_AN_AN_A
28H2220N_AN_A2.0N_AN_AN_A
29H3220N_AN_A2.0N_AN_AN_A

Mass Spectra related

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:afu; ape; dfru; dra; hma; map; mmp; pab; pai; pfu; pho; pto; sai; sso; sto; tko; tth; ttj; hsa; ko; nph; afer243159; baph198804; ctep194439; deth61435; dpsy177439; ecar218491; gmet269799; hduc233412; mace188937; mbar269797; mcap243233; meta; npha348780; nsp103690; nwin323098; paer178306; pcar338963; pflu205922; rpal258594; rrub269796; rsph272943; sboy300268; sdys300267; sent321314; sthe292459; tthe300852; vpar223926; xaxo190486; xcam314565; zmob264203; dge; hwa
Location:Fridge C UW Box 6 D4
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: