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Details

This molecule without stereoconfiguration:

Spectral Data

Additional Data

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Molecule	20026338
Chemical name(s)	(2S,3S)-2-amino-3-methylpentanoic acid
Chemical formula	C₆H₁₃NO₂
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	Deposition in PubChem; ChEBI; Links from Unichem: PDBe (Protein Data Bank Europe);PubChem ('Thomson Pharma' subset);PubChem ('Thomson Pharma' subset);PharmGKB;Metabolights;Metabolights;Brenda;Brenda;Brenda;Brenda;Brenda;Brenda;KEGG (K... (truncated)
Molecule keywords
DOI
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