3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-1.3593 0.6429 0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 3.9213 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 3.9204 -0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -4.5209 0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 0.8635 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6968 1.4175 -0.1803 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 1.8394 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0380 1.0041 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 -0.4744 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7457 -1.0184 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 -1.2595 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 3.3170 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1404 0.9652 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 -2.3844 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -2.6256 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 -3.1881 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3331 0.1565 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6046 -0.1482 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5694 0.8424 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 -1.4179 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7513 0.5596 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9886 -1.7007 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9609 -0.7119 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 1.7262 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 1.1710 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 1.3471 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3191 1.4848 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4299 -0.3999 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 -0.8332 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 -2.8102 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 -3.2464 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5149 0.9123 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 -0.7478 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4154 1.8369 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 -2.1948 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 4.8698 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5081 1.3296 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1517 -2.6905 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8811 -0.9320 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 -4.7373 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 12 2 0 0 0 0
4 16 1 0 0 0 0
4 40 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
17 33 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 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
4.2 InChI
InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m0/s1
4.3 InChIKey
MCRMUCXATQAAMN-HNNXBMFYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O
4.5 Isomeric SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)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)
