3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
2.1608 0.9748 -0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0529 -3.2870 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 0.3115 1.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5263 -4.3620 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1330 2.7011 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 -0.9235 -0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 2.1224 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2175 -1.9904 0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1979 -2.0832 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 -0.8030 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 1.6513 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 2.9115 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6947 2.9624 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 0.1353 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 -3.3253 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -0.6099 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9211 0.1555 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4772 0.5730 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 1.3384 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 1.5472 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1650 -1.7918 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 -2.3511 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7494 -2.9065 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4183 0.8301 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4980 2.4711 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4010 1.3076 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7064 3.2088 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 2.2955 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9398 3.8132 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 2.5644 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0731 3.9676 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 3.0691 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1329 -0.9695 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 -1.3618 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 0.0027 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0810 0.7302 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 2.0893 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 -4.1687 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9802 3.2600 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 20 1 0 0 0 0
5 39 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
4.2 InChI
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
4.3 InChIKey
CNBUSIJNWNXLQQ-NSHDSACASA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O
4.5 Isomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)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)