Standard Compound Records

Database Entry: cq_02149

2D-Structure

3D-Structure

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Basic Information

Name:L-threo-3-Methylaspartate
Synonyms:L-threo-3-Methylaspartate;C03618;(2S,3R)-2-amino-3-methyl-succinic acid;(2S,3R)-2-amino-3-methyl-butanedioic acid
Molecular Weight:147.12926
Formula:C5H9NO4
CAS:
Isomeric SMILES:C[C@@H]([C@@H](C(=O)O)N)C(=O)O
Canonical SMILES:CC(C(C(=O)O)N)C(=O)O
InChI:InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:97.21 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.30 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C03618
PubChem SID:6402
PubChem CID:440064
ChemIDplus:
CHEBI:16378
HMDB:
PDB Component ID:|3MD|
MetaCyc ID:|L-THREO-3-METHYL-ASPARTATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00425 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3191618,16,17,92242.5N_AN_AN_A
2C3181519,15,14,83359.8N_AN_AN_A
3C4161319,13,1144178.5N_AN_AN_A
4C1171419,5,6,71110.9N_AN_AN_A
5C4151218,12,1055175.0N_AN_AN_A
6N141118,3,466N_AN_AN_AN_A
7O131016,277N_AN_AN_AN_A
8O1181687N_AN_AN_AN_A
9O12915,199N_AN_AN_AN_A
10O10715109N_AN_AN_AN_A
11H9619N_AN_A3.09N_AN_AN_A
12H8518N_AN_A3.81N_AN_AN_A
13H5417N_AN_A1.19N_AN_AN_A
14H6417N_AN_A1.19N_AN_AN_A
15H7417N_AN_A1.19N_AN_AN_A
16H3314N_AN_A8.81N_AN_AN_A
17H4314N_AN_A8.81N_AN_AN_A
18H2213N_AN_A12.35N_AN_AN_A
19H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:147.053157782
C13N14 Mass data:152.069931972
C12N15 Mass data:148.050192676
C13N15 Mass data:153.066966865

Miscellanea

Order_Status:DONE
Organism:bbr; bpa; bpe; chy; ctc; ece; ecs; hal; hma; map; mlo; pac; tde; tte; ko; sdy; baph198804; cpel335992; daro159087; frant; gmet269799; hsp64091; mtbcdc; mtbrv; pacn267747; reut264198; sdys300267; tden292415; afm; amt; aor; ckl; drm; dsy; sun; yen
Location:Fridge C UW Box 3 I7
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_11785|
Comments: