Standard Compound Records

Database Entry: cq_12847

2D-Structure

3D-Structure

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Basic Information

Name:N,O-DIDANSYL-L-TYROSINE
Synonyms:N,O-DIDANSYL-L-TYROSINE;(2S)-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-3-[4-(5-dimethylaminonaphthalen-1-yl)sulfonyloxyphenyl]propanoic acid
Molecular Weight:647.76102
Formula:C33H33N3O7S2
CAS:
Isomeric SMILES:CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3ccc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)C(=O)O
Canonical SMILES:CN(C)c1cccc2c1cccc2S(=O)(=O)NC(Cc3ccc(OS(=O)(=O)c4cccc5c(cccc45)N(C)C)cc3)C(O)=O
InChI:InChI=1/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:105.05 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.97 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|DDT|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4634652,59,692929151.5N_AN_AN_A
2C3523663,42,131313114.5N_AN_AN_A
3C3422752,50,355127.0N_AN_AN_A
4C3503442,61,111111123.5N_AN_AN_A
5C4614450,66,592626132.5N_AN_AN_A
6C4664961,56,783131129.0N_AN_AN_A
7C3563966,44,171515126.5N_AN_AN_A
8C3442956,48,577126.0N_AN_AN_A
9C3483244,59,999125.0N_AN_AN_A
10C4594263,61,482424131.0N_AN_AN_A
11C1735569,25,26,271140.6N_AN_AN_A
12C1745569,28,29,302140.6N_AN_AN_A
13N695263,73,743535N_AN_AN_AN_A
14C3765770,75,67,33282852.9N_AN_AN_A
15C4705376,34,393333171.5N_AN_AN_A
16C2755676,64,31,32212138.6N_AN_AN_A
17C4644775,53,5422221.43N_AN_AN_A
18C3533764,45,1417171.275N_AN_AN_A
19C3453053,57,619191.465N_AN_AN_A
20C4574045,46,4023234.74N_AN_AN_A
21C3463057,54,720191.465N_AN_AN_A
22C3543764,46,1518171.275N_AN_AN_A
23S785966,37,38,674444N_AN_AN_AN_A
24O3723783939N_AN_AN_AN_A
25O3823784039N_AN_AN_AN_A
26N675076,78,183434N_AN_AN_AN_A
27O3421703737N_AN_AN_AN_A
28O392470,13837N_AN_AN_AN_A
29O402557,774343N_AN_AN_AN_A
30S775840,35,36,654545N_AN_AN_AN_A
31O3522774141N_AN_AN_AN_A
32O3622774241N_AN_AN_AN_A
33C4624551,58,6830302.56N_AN_AN_A
34C3513562,41,1214141.375N_AN_AN_A
35C3412651,49,2661.39N_AN_AN_A
36C3493341,60,1012121.275N_AN_AN_A
37C4604349,65,5827271.42N_AN_AN_A
38C4654877,60,5532322.93N_AN_AN_A
39C3553865,43,1616161.835N_AN_AN_A
40C3432855,47,4881.39N_AN_AN_A
41C3473143,58,810101.275N_AN_AN_A
42C4584162,60,4725251.65N_AN_AN_A
43C1715468,19,20,213344.0N_AN_AN_A
44C1725468,22,23,244344.0N_AN_AN_A
45N685162,71,723636N_AN_AN_AN_A
46H131252N_AN_A6.55N_AN_AN_A
47H3342N_AN_A7.15N_AN_AN_A
48H111050N_AN_A7.16N_AN_AN_A
49H171556N_AN_A7.3N_AN_AN_A
50H5544N_AN_A7.31N_AN_AN_A
51H9848N_AN_A8.03N_AN_AN_A
52H251873N_AN_A2.85N_AN_AN_A
53H261873N_AN_A2.85N_AN_AN_A
54H271873N_AN_A2.85N_AN_AN_A
55H281874N_AN_A2.85N_AN_AN_A
56H291874N_AN_A2.85N_AN_AN_A
57H301874N_AN_A2.85N_AN_AN_A
58H332076N_AN_A4.56N_AN_AN_A
59H311975N_AN_A1.96N_AN_AN_A
60H321975N_AN_A1.96N_AN_AN_A
61H141353N_AN_A1.525N_AN_AN_A
62H6645N_AN_A1.715N_AN_AN_A
63H7646N_AN_A1.715N_AN_AN_A
64H151354N_AN_A1.525N_AN_AN_A
65H181667N_AN_AN_AN_AN_AN_A
66H1139N_AN_A12.35N_AN_AN_A
67H121151N_AN_A1.625N_AN_AN_A
68H2241N_AN_A1.49N_AN_AN_A
69H10949N_AN_A1.525N_AN_AN_A
70H161455N_AN_A2.085N_AN_AN_A
71H4443N_AN_A1.49N_AN_AN_A
72H8747N_AN_A1.525N_AN_AN_A
73H191771N_AN_A2.27N_AN_AN_A
74H201771N_AN_A2.27N_AN_AN_A
75H211771N_AN_A2.27N_AN_AN_A
76H221772N_AN_A2.27N_AN_AN_A
77H231772N_AN_A2.27N_AN_AN_A
78H241772N_AN_A2.27N_AN_AN_A

Mass Spectra related

C12N14 Mass data:647.17599181
C13N14 Mass data:680.286701457
C12N15 Mass data:650.167096489
C13N15 Mass data:683.277806137

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: