Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed P   > Phenylalanine,N-[(phenylmethoxy)carbonyl]-
949898-99-1 structure

Phenylalanine,N-[(phenylmethoxy)carbonyl]-

Iupac Name:heptadecan-9-yl 4-methylbenzenesulfonate
CAS No.:949898-99-1
Molecular Weight:410.657
Molecular Formula:C3F9P (isomer)
Names and Identifiers
Synonyms

2-((Benzyloxycarbonyl)amino)-3-phenylpropanoic acid 2-(benzyloxycarbonylamino)-3-phenyl-propanoic acid 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid 2-benzyloxycarbonylamino-3-phenylpropanoic acid 3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoic acid AC1Q5SJI AC1Q71PK ACT07981 AK116007 AKOS000120827 Alanine,N-carboxy-3-phenyl-, N-benzyl ester, DL- (8CI) AM001812 ARONIS001782 BBL000579 Carbobenzoxy-DL-phenylalanine CHEMBL25048 DL-(Carbobenzyloxy)phenylalanine DL-N-(Benzoxycarbonyl)phenylalanine FT-0659964 HMS1586D10 I01-2718 K-8078 KS-00001097 mfcd00063150 MOLPORT-001-494-264 N-(Benzyloxycarbonyl)-DL-phenylalanine n-[(benzyloxy)carbonyl]phenylalanine n-[(benzyloxy)carbonyl]phenylalanine # N-Carbobenzoxy-DL-phenylalanine n-carbobenzyloxy-dl-phenylalanine n-cbz-dl-phenylalanine nsc333486 nsc402059 nsc522449 RRONHWAVOYADJL-UHFFFAOYSA-N SC-09781 STK066065 TRA0083774 z-dl-phenylalanine

Inchi
InChI=1S/C24H42O3S/c1-4-6-8-10-12-14-16-23(17-15-13-11-9-7-5-2)27-28(25,26)24-20-18-22(3)19-21-24/h18-21,23H,4-17H2,1-3H3
InChkey
WUZFVFUKQALPIJ-UHFFFAOYSA-N
Canonical Smiles
CCCCCCCCC(CCCCCCCC)OS(=O)(=O)C1=CC=C(C=C1)C
Properties
Appearance
White to off-white microcrystalline powder
Density
1.04
Boiling Point
414.3°Cat760mmHg
Flash Point
273.4°C
Storage temp
Store at RT.
Safety and Handling
Specification

The N-Benzyloxycarbonyl-L-phenylalanine, with the cas registry number 3588-57-6 and EINECS registry number 222-726-9, has the systematic name of N-[(benzyloxy)carbonyl]phenylalanine. The molecular formula of the chemical is C17H17NO4. And it belongs to the following product categories: Amino Acids; Amino Acids (N-Protected); Biochemistry; Cbz-Amino Acids; Cbz-Amino acid series.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 0.02; (5)ACD/BCF (pH 5.5): 2.52; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.21; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 81.08 cm3; (15)Molar Volume: 239.7 cm3; (16)Polarizability: 32.14×10-24cm3; (17)Surface Tension: 53 dyne/cm; (18)Density: 1.248 g/cm3; (19)Flash Point: 263.1 °C; (20)Enthalpy of Vaporization: 82.38 kJ/mol; (21)Boiling Point: 511.5 °C at 760 mmHg; (22)Vapour Pressure: 2.76E-11 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
(2)InChI: InChI=1/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)
(3)InChIKey: RRONHWAVOYADJL-UHFFFAOYAZ

Computational chemical data
  • Molecular Weight:410.657g/mol
  • Molecular Formula:C3F9P
  • Compound Is Canonicalized:True
  • Exact Mass:410.285
  • Monoisotopic Mass:410.285
  • Complexity:431
  • Rotatable Bond Count:17
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:51.8A^2
  • Heavy Atom Count:28
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQAAAAADBSg2AIyAYAAAAKA AiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAkgAAIiAeAwKAOEAAAAAAAAAAgAAAAAAAAAAAAAAAA AA==
 
<