3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
2.5210 1.9293 -1.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 0.2453 0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4800 1.8887 -0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 1.0434 2.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 0.2306 0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -0.8881 0.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7051 0.4306 0.3850 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6388 -1.4301 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 -1.9393 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -2.6918 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 1.4766 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 0.5534 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 0.5295 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 0.1350 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9202 1.0615 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8125 -1.1534 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 0.6949 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -1.5201 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5725 -0.5959 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5314 -0.6536 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 0.8609 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6466 -1.6452 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0959 -0.6756 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7561 -1.5023 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6285 -2.7750 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 -2.3415 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -0.1319 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4710 -2.5439 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6301 -2.9565 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0015 -3.5438 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0344 -0.0271 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 1.5997 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 2.6024 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 2.0689 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3344 -1.8819 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5422 1.4142 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3507 -2.5254 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4580 -0.8814 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 33 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
4.2 InChI
InChI=1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)/t10-,12-/m0/s1
4.3 InChIKey
JSHXJPFZKBRLFU-JQWIXIFHSA-N
4.4 Canonical SMILES
CCC(C)C(C(=O)O)NC(=O)OCC1=CC=CC=C1
4.5 Isomeric SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
