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Details
This molecule without stereoconfiguration:
This molecule with other stereoconfigurations:
Spectral Data
Additional Data
Download
Molecule
20026338
Chemical name(s)
(2S,3S)-2-amino-3-methylpentanoic acid
Chemical formula
C
6
H
13
NO
2
Molecular weight
131.173
Number of double bond equivalents (DBEs)
1.0
Number of all rings, size of smallest set of smallest rings
0, 0
Canonical name(s)
O=C(O)C(N)C(C)CC
(SMILES)
C([H])([H])([H])C([H])([H])C([... (truncated)
(chiral SMILES)
L-isoleucine (IUPAC from
ACD/Name
)
L-isoleucine (Index from
ACD/Name
)
InChI=1S/C6H13NO2/c1-3-4(2)5(7... (truncated)
(INChI)
AGPKZVBTJJNPAG-WHFBIAKZSA-N (InChI Key)
InChI=1/C6H13NO2/c1-3-4(2)5(7)... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
wikidata
;
Deposition in PubChem
;
ChEBI
;
Links from Unichem:
Nikkaji;Guide to Pharmacology;SureChEMBL;ZINC;BindingDB;EPA (Environmental Protection Agency) CompTox Dashboard;Mcule;clinicaltrials;DrugCentral;MedChemExpress;rxnorm;clinicaltrials;FDA/USP Substance ... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/20026338
13C Spectrum
20074892 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
4573.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories
ocmainz inhouse-2
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1
Q
11.14
10.8
10.8
2
T
24.60
24.2
24.2
3
D
36.90
35.5
35.5
4
Q
15.00
14.2
15.01
5
D
59.50
58.6
58.6
6
S
176.50
173.1
173.1
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1
Q
10.80
10.8
11.14
2
T
24.20
24.2
24.6
3
D
35.50
35.5
36.9
4
Q
15.01
14.2
15.0
5
D
58.60
58.6
59.5
6
S
173.10
173.1
176.5
Report incorrect data
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