Standard Compound Records

Database Entry: cq_10423

2D-Structure

3D-Structure

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Basic Information

Name:Alanine, N-indol-3-ylacetyl- (6CI) Indole-3-acetylalanine N-(3-Indolylacetyl)-L-alanine
Synonyms:Alanine, N-indol-3-ylacetyl- (6CI) Indole-3-acetylalanine N-(3-Indolylacetyl)-L-alanine;57105-39-2;indole-3-acetyl-ala;indole-3-acetyl-alanine;IAA-L-Ala;Indole-3-acetyl-L-alanine;L-Alanine, N-(1H-indol-3-ylacetyl)- (9CI);L-alanine, N-(1H-indol-3-ylacetyl)-;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid;(2S)-2-[[2-(1H-indol-3-yl)-1-oxo-ethyl]amino]propanoic acid;(2S)-2-[2-(1H-indol-3-yl)ethanoylamino]propanoic acid
Molecular Weight:246.26186
Formula:C13H14N2O3
CAS:57105-39-2
Isomeric SMILES:C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
Canonical SMILES:CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
InChI:InChI=1/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.14 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.35 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:841896
PubChem CID:644225
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|INDOLE-3-ACETYL-ALA|
UM-BBD ID:
BMRB ID:|N_3_indolylacetyl_L_alanine|

NMR related

MMCD Experimental_NMR: expnmr_00701 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O171421,11717N_AN_AN_AN_A
2O1512211817N_AN_AN_AN_A
3O1613261616N_AN_AN_AN_A
4N191632,26,31515N_AN_AN_AN_A
5N181527,20,21414N_AN_AN_AN_A
6C3322919,30,21,148850.6N_AN_AN_A
7C2312826,29,12,136634.5N_AN_AN_A
8C1302732,9,10,111116.9N_AN_AN_A
9C4211817,15,321313175.0N_AN_AN_A
10C4262316,19,311212171.5N_AN_AN_A
11C4272418,28,241111136.5N_AN_AN_A
12C4292631,28,2099109.5N_AN_AN_A
13C4282527,29,251010127.5N_AN_AN_A
14C3201718,29,477123.0N_AN_AN_A
15C3242127,22,755111.0N_AN_AN_A
16C3252228,23,844119.0N_AN_AN_A
17C3221924,23,533120.0N_AN_AN_A
18C3232025,22,622122.0N_AN_AN_A
19H1117N_AN_A12.35N_AN_AN_A
20H3319N_AN_A8.32N_AN_AN_A
21H2218N_AN_A10.85N_AN_AN_A
22H141132N_AN_A4.64N_AN_AN_A
23H121031N_AN_A3.32N_AN_AN_A
24H131031N_AN_A3.32N_AN_AN_A
25H9930N_AN_A1.43N_AN_AN_A
26H10930N_AN_A1.43N_AN_AN_A
27H11930N_AN_A1.43N_AN_AN_A
28H4420N_AN_A6.8N_AN_AN_A
29H7724N_AN_A7.34N_AN_AN_A
30H8825N_AN_A7.58N_AN_AN_A
31H5522N_AN_A7.13N_AN_AN_A
32H6623N_AN_A6.97N_AN_AN_A

Mass Spectra related

C12N14 Mass data:246.100442326
C13N14 Mass data:259.144055217
C12N15 Mass data:248.094512112
C13N15 Mass data:261.138125004

Miscellanea

Order_Status:DONE
Organism:ath_tair; meta
Location:Fridge C UW Box 6 G5
Isomer:
Salt:
Data Source:tair;biocyc
Similar Structure:
Comments: