3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
-3.0157 0.4777 0.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 -3.1850 1.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4234 0.1117 -1.5466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7295 -3.8154 -0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2924 -0.8995 0.2092 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 -0.8265 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3278 -1.6423 -0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0632 1.3514 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6502 -0.4638 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 0.3888 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 2.5122 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7848 1.8617 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0202 0.5579 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 -0.0850 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 -2.9732 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1010 -0.2219 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 1.7696 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 0.5667 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 2.5582 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 1.9566 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 -1.3929 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 0.0914 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 -1.8762 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9679 0.0751 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 -1.3692 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 -0.9694 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5646 2.9096 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1616 3.3287 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1138 2.2625 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6049 2.5415 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1932 1.0270 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0893 2.3893 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 0.3800 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9679 1.0971 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2441 -0.4209 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -1.3036 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 2.2472 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1982 0.0985 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 3.6406 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 2.5706 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 -4.0624 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
4.2 InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
4.3 InChIKey
MCODLPJUFHPVQP-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CCC1=CC=CC=C1)C(=O)O
4.5 Isomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CCC1=CC=CC=C1)C(=O)O
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)
