1. Names and Identifiers
- 1.1 Name
- Z-ILE-PRO-OH
- 1.2 Synonyms
- 1-(2-{[(BENZYLOXY)CARBONYL]AMINO}-3-METHYLPENTANOYL)PYRROLIDINE-2-CARBOXYLIC ACID; 1-[3-METHYL-2-(PHENYLMETHOXYCARBONYLAMINO)PENTANOYL]PYRROLIDINE-2-CARBOXYLIC ACID; cbz-L-isoleucyl-L-proline; L-Proline, 1-[N-[(phenylmethoxy)carbonyl]-L-isoleucyl]-; L-Proline, N-[(phenylmethoxy)carbonyl]-L-isoleucyl-; N-(Benzyloxycarbonyl)-L-isoleucyl-L-proline; N-[(Benzyloxy)carbonyl]isoleucylproline; N-BENZYLOXYCARBONYL-L-ISOLEUCYL-L-PROLINE; N-CARBOBENZOXY-L-ISOLEUCYL-L-PROLINE; N-carbobenzyloxy-Ile-Pro; N-CBZ-ILE-PRO; NSC 333754; Proline, 1-(N-carboxy-L-isoleucyl)-, N-benzyl ester; Proline, 1-(N-carboxy-L-isoleucyl)-, N-benzyl ester, L-; Proline, N-[(phenylmethoxy)carbonyl]isoleucyl-; z-ile-pro; Z-L-ISOLEUCYL-L-PROLINE;
- 1.3 CAS No.
- 13211-37-5
- 1.4 CID
- 11862111
- 1.5 Molecular Formula
- C19H26N2O5
- 1.6 Inchi
- InChI=1S/C19H26N2O5/c1-3-13(2)16(17(22)21-11-7-10-15(21)18(23)24)20-19(25)26-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3,(H,20,25)(H,23,24)/t13-,15-,16-/m0/s1
- 1.7 InChkey
- ABVHKUUPJNVPLM-BPUTZDHNSA-N
- 1.8 Canonical Smiles
- CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)OCC2=CC=CC=C2
- 1.9 Isomers Smiles
- CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OCC2=CC=CC=C2
2. Properties
- 2.1 pKa
- 3.52±0.20(Predicted)
- 2.2 StorageTemp
- ?20°C
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
Pictogram(s) | no data available |
Signal word | no data available |
Hazard statement(s) | no data available |
Precautionary statement(s) | |
Prevention | no data available |
Response | no data available |
Storage | no data available |
Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Computed Properties
- Molecular Weight:362.426g/mol
- Molecular Formula:C19H26N2O5
- Compound Is Canonicalized:True
- XLogP3-AA:362.18417193
- Monoisotopic Mass:362.18417193
- Complexity:504
- Rotatable Bond Count:8
- Hydrogen Bond Donor Count:2
- Hydrogen Bond Acceptor Count:5
- Topological Polar Surface Area:95.9
- Heavy Atom Count::26
- Defined Atom Stereocenter Count:3
- Undefined Atom Stereocenter Count:0
- Defined Bond Stereocenter Count:0
- Undefined Bond Stereocenter Count:0
- Isotope Atom Count:0
- Covalently-Bonded Unit Count:1
- CACTVS Substructure Key Fingerprint:AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGICIkKZjKAsTiccAAk1gGYqAeY0SIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
-
Tel:
Update Time:2016/04/14
-
Tel:
Update Time:2019/11/25
-
Tel:
Update Time:2019/11/25
-
Tel:
Update Time:2022/01/01
6. Realated Product Infomation