3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
1.9329 -2.0198 0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 1.4024 -0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7104 -0.9024 -1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1430 1.6484 1.7545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 1.9223 -2.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 3.4429 0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2963 0.1974 0.6005 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5931 -3.2464 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 1.5318 0.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6209 -3.5108 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 -4.3553 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1892 -3.1109 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 2.2730 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9564 -0.9067 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 1.8547 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5171 2.3159 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 0.9778 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2675 0.5131 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3627 -0.8240 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 1.4181 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4531 -1.2561 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3531 0.9859 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4482 -0.3513 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 1.4372 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 -4.5563 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6388 -3.3215 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 -2.9143 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -4.4238 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9302 -4.1426 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 -5.3309 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 -2.6794 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 -2.4930 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2022 -4.0942 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 3.3555 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6351 2.1272 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 0.0582 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 0.1627 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 1.8100 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5961 -1.5386 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1988 2.4628 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8640 2.1795 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5275 -2.2973 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1279 1.6904 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2972 -0.6878 1.7292 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 17 1 0 0 0 0
3 14 2 0 0 0 0
4 16 1 0 0 0 0
4 41 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
4.2 InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
4.3 InChIKey
SOHLZANWVLCPHK-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O
4.5 Isomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)OCC1=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)
