Encyclopedia / Organic Intermediate

(S)-1-((S)-2-(((Benzyloxy)carbonyl)amino)propanoyl)pyrrolidine-2-carboxylic acid

CAS：21027-01-0
MW:320.3404
MF：C16H20N2O5

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Names and ldentifier
Properties
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: (S)-1-((S)-2-(((Benzyloxy)carbonyl)amino)propanoyl)pyrrolidine-2-carboxylic acid

1.2 Synonyms: Cbz-Ala-Pro-OH; CBZ-L-ALA-PRO; N-[(Phenylmethoxy)carbonyl]-L-alanyl-L-proline; N-Benzyloxycarbonyl-L-alanyl-L-proline; N-cbz-ala-pro; NSC 333444; Z-L-ALANYL-L-PROLINE;

1.3 CAS No.: 21027-01-0

1.4 CID: 5388928

1.5 Molecular Formula: C16H20N2O5

1.6 Inchi: InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1

1.7 InChkey: RSSOZTMMMIWOJB-AAEUAGOBSA-N

1.8 Canonical Smiles: CC(C(=O)N1CCCC1C(=O)O)NC(=O)OCC2=CC=CC=C2

1.9 Isomers Smiles: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OCC2=CC=CC=C2

2. Properties

2.1 Solubility: Very 微溶 (0.67 g/L) (25 oC),

2.2 StorageTemp: -15°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

View all

4. Synthesis Route

21027-01-0Total: 13 Synthesis Route

1142-20-7 255 Suppliers

21027-01-0 6 Suppliers

27544-35-0

21027-01-0 6 Suppliers

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5. Precursor and Product

precursor:

153240-03-0

474316-85-3

33305-75-8

71989-31-6

28861-55-4

226543-68-6

474316-88-6

15761-39-4

1142-20-7

27544-35-0

product:

13485-59-1

90105-47-8

63769-98-2

6. Computed Properties

Molecular Weight：320.3404g/mol
Molecular Formula：C₁₆H₂₀N₂O₅
Compound Is Canonicalized：True
XLogP3-AA：320.13722174
Monoisotopic Mass：320.13722174
Complexity：448
Rotatable Bond Count：6
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：95.9
Heavy Atom Count：：23
Defined Atom Stereocenter Count：2
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：AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGICIkKZjKAsTiccAAk1gGYqAeY0SIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==