Standard Compound Records

Database Entry: cq_02033

2D-Structure

3D-Structure

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Basic Information

Name:L-2,3-Diaminopropanoate;L-2,3-Diaminopropionate;L-2,3-Diaminopropionic acid;L-2,3-Diaminopropanoic acid
Synonyms:L-2,3-Diaminopropanoate;L-2,3-Diaminopropionate;L-2,3-Diaminopropionic acid;L-2,3-Diaminopropanoic acid;4033-39-0;L-Alanine, 3-amino-;NSC 115849;(2S)-2,3-diaminopropanoic acid;2,3-Diaminopropionic acid;(2S)-2,3-diaminopropanoate;2,3-DIAMINO PROPIONIC ACID;2,3-Diaminopropionate;3-amino-L-alanine
Molecular Weight:104.10782
Formula:C3H8N2O2
CAS:4033-39-0
Isomeric SMILES:C([C@@H](C(=O)O)N)N
Canonical SMILES:C(C(C(=O)O)N)N
InChI:InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:367 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.87 [Predicted by ALOGPS]; -4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C03401
PubChem SID:674546
PubChem CID:97328
ChemIDplus:004033390
CHEBI:6153
HMDB:|HMDB02006|
PDB Component ID:|DPP|
MetaCyc ID:|CPD-1782||L-23-DIAMINOPROPANOATE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB02006||

HMDB_EXPERIMENTAL_HSQC: HMDB02006||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3151213,14,12,82251.1N_AN_AN_A
2C4131015,10,933175.0N_AN_AN_A
3C2141115,11,6,71139.7N_AN_AN_A
4N12915,4,555N_AN_AN_AN_A
5O10713,166N_AN_AN_AN_A
6O961376N_AN_AN_AN_A
7N11814,2,344N_AN_AN_AN_A
8H8515N_AN_A3.73N_AN_AN_A
9H6414N_AN_A3.015N_AN_AN_A
10H7414N_AN_A3.265N_AN_AN_A
11H4312N_AN_A8.81N_AN_AN_A
12H5312N_AN_A8.81N_AN_AN_A
13H1110N_AN_A12.35N_AN_AN_A
14H2211N_AN_A2.0N_AN_AN_A
15H3211N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB02006||

C12N14 Mass data:104.058577511
C13N14 Mass data:107.068642025
C12N15 Mass data:106.052647298
C13N15 Mass data:109.062711811

Miscellanea

Order_Status:DONE
Organism:hsa; bbro518; bpar519; ddes207559; reut264198; spom246200; meta
Location:
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc
Similar Structure:|cq_12957||cq_03603|
Comments: