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English
(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
251.115758024
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
stereoisomer of
(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
1 reference
based on heuristic
inferred from InChI
chemical formula
C₁₃H₁₇NO₄
0 references
canonical SMILES
CC(C)C(NC(=O)OCc1ccccc1)C(=O)O
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CC(C)[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
0 references
melting point
60.0
degree Celsius
1 reference
stated in
Jean-Claude Bradley Open Melting Point Dataset
Identifiers
InChI
InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1
0 references
InChIKey
CANZBRDGRHNSGZ-NSHDSACASA-N
0 references
CAS Registry Number
1149-26-4
1 reference
stated in
CAS (formerly Chemical Abstracts Service)
retrieved
25 January 2022
PubChem CID
726987
0 references
SureChEMBL ID
SCHEMBL220569
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
CANZBRDGRHNSGZ-NSHDSACASA-N
UniChem compound ID
24603315
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-Fac_Eng_Univ_Tokyo-JP005652
0 references
UNII
B7E8KBA5JX
1 reference
matched by identifier from
InChIKey
InChIKey
CANZBRDGRHNSGZ-NSHDSACASA-N
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