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L-Proline, 1-[N-[1-(ethoxycarbonyl)-3-oxo-3-phenylpropyl]-L-alanyl]-,phenylmethyl ester structure
L-Proline, 1-[N-[1-(ethoxycarbonyl)-3-oxo-3-phenylpropyl]-L-alanyl]-,phenylmethyl ester structure

L-Proline, 1-[N-[1-(ethoxycarbonyl)-3-oxo-3-phenylpropyl]-L-alanyl]-,phenylmethyl ester

Iupac Name:sodium;4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate
CAS No.:111072-31-2
Molecular Weight:673.516
1. Names and Identifiers
1.1 Name
L-Proline, 1-[N-[1-(ethoxycarbonyl)-3-oxo-3-phenylpropyl]-L-alanyl]-,phenylmethyl ester
1.2 CAS No.
111072-31-2
1.3 CID
14195569
1.4 Molecular Formula
C12H19NO2 (isomer)
1.5 Inchi
InChI=1S/C22H17N7O13S2.Na/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2;/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40);/q;+1/p-1
1.6 InChkey
JACYMBNQPPWQML-UHFFFAOYSA-M
1.7 Canonical Smiles
COC1=CC(=C(C=C1N2N=C(N=[N+]2C3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)[O-])C(=O)NC4=CC=CC=C4)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
1.8 Isomers Smiles
COC1=CC(=C(C=C1N2N=C(N=[N+]2C3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)[O-])C(=O)NC4=CC=CC=C4)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
2. 3D Conformer
3. Properties
3.1 Melting Point
2-8°C
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
26-37/39
5. 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

6. Computational chemical data
  • Molecular Weight:673.516g/mol
  • Molecular Formula:C12H19NO2
  • Compound Is Canonicalized:True
  • Exact Mass:673.015
  • Monoisotopic Mass:673.015
  • Complexity:1170
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:305A^2
  • Heavy Atom Count:45
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7vCBgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgQcAAAACAyB0wIz14bQRAKr ACdyc3DSDEIjIgA8iByHbIoOZiLEsZuVMCxm3BnI6AeQUAEAAICAAiAAEQABAQAEQAAiAAAAAAAA AA==
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