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Chemical Product CAS:100218-02-8L-Phenylalaninamide,5-oxo-L-prolyl-L-seryl- (9CI)

CAS:100218-02-8
L-Phenylalaninamide,5-oxo-L-prolyl-L-seryl- (9CI)

  • CAS No:

    100218-02-8
  • Name:

    L-Phenylalaninamide,5-oxo-L-prolyl-L-seryl- (9CI)
  • Molecular Formula:

    C17H22 N4 O5
  • Molecular Weight:

    362.3804
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L-Phenylalaninamide,5-oxo-L-prolyl-L-seryl- ( ( CASNO:100218-02-8 )

Identification and Related Records
Name:
L-Phenylalaninamide,5-oxo-L-prolyl-L-seryl- (9CI)
CAS Registry number:
100218-02-8
Iupac name:
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-
hydroxy-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Synonyms:
pyroglutamyl-seryl-phenylalanine amide
Molecular Formula:
C17H22 N4 O5
Molecular Weight:
362.3804
Inchi:
InChI=1/C17H22N4O5/c18-15(24)12(8-10-4-2-1-3-5-10)20-17(26)13(9-22)21-16(25)11-6-7-14(23)19-11/h1-5,11-13,22H,6-9H2,(H2,18,24)(H,19,23)(H,20,26)(H,21,25)/t11-,12-,13-/m0/s1
Canonical SMILES:
C1CC(=O)NC1C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)N
Isomers smiles:
C1CC(=O)N[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N
Chemical and Physical Properties
Density:
1.344g/cm3
Boiling Point:
893.1°Cat760mmHg
Vapour:
2.92E-34mmHg at 25°C
Refractive Index:
1.59
Flash Point:
493.9°C
Computed Properties:
Molecular Weight:362.38038 [g/mol]
Molecular Formula:C17H22N4O5
XLogP3:-1.3
H-Bond Donor:5
H-Bond Acceptor:5
Rotatable Bond Count:8
Tautomer Count:36
Exact Mass:362.15902
MonoIsotopic Mass:362.15902
Topological Polar Surface Area:151
Heavy Atom Count:26
Formal Charge:0
Complexity:547
Isotope Atom Count:0
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:5
Feature 3D Ring Count:2
Effective Rotor Count:10.8
Conformer Sampling RMSD:1
CID Conformer Count:104
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