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L-Alaninamide,N-(2-aminobenzoyl)glycyl-L-phenylalanylglycyl-L-prolyl-L-phenylalanylglycyl-4-nitro-L-phenylalanyl- structure
L-Alaninamide,N-(2-aminobenzoyl)glycyl-L-phenylalanylglycyl-L-prolyl-L-phenylalanylglycyl-4-nitro-L-phenylalanyl- structure

L-Alaninamide,N-(2-aminobenzoyl)glycyl-L-phenylalanylglycyl-L-prolyl-L-phenylalanylglycyl-4-nitro-L-phenylalanyl-

Iupac Name:(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CAS No.:551-16-6
Molecular Weight:216.255
1. Names and Identifiers
1.1 Name
L-Alaninamide,N-(2-aminobenzoyl)glycyl-L-phenylalanylglycyl-L-prolyl-L-phenylalanylglycyl-4-nitro-L-phenylalanyl-
1.2 CAS No.
551-16-6
1.3 CID
11082
1.4 Molecular Formula
C46H36N6 (isomer)
1.5 Inchi
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
1.6 InChkey
NGHVIOIJCVXTGV-ALEPSDHESA-N
1.7 Canonical Smiles
CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
1.8 Isomers Smiles
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C
2. 3D Conformer
3. Properties
3.1 Melting Point
197-203℃
3.2 Refractive Index
1.656
3.3 Alpha
276.3 º (C=1.2, 0.1N HCL 22 ºC)
4. Safety and Handling
4.1 Risk Statements
R42/43
4.2 Safety Statements
S24;S37;S45
4.3 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:216.255g/mol
  • Molecular Formula:C46H36N6
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.1
  • Exact Mass:216.057
  • Monoisotopic Mass:216.057
  • Complexity:318
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:109A^2
  • Heavy Atom Count:14
  • 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: AAADccBzMABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQQCAAADCjFwASCCANAAggI AAGQGAAAAABAABAAAIGIAAACQBggACAUQAAEFgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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