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Fmoc-L-phenylalanine - Compound Summary (CID 100105)


BioActivity Results:
Tested in BioAssays: All: 4   Inactive: 4
BioActivity Summary: This Compound   with Similar Compounds

AID: 1527 Source: The Scripps Research Institute Molecular Screening Center
Primary biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase

AID: 1511 Source: Johns Hopkins Ion Channel Center
Primary cell-based high-throughput screening assay for identification of compounds that protect hERG from block by proarrhythmic agents

AID: 330 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model P388 Leukemia (intraperitoneal) in CD2F1 (CDF1) mice

AID: 192 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model B16 Melanoma (intraperitoneal) in B6D2F1 (BDF1) mice


Depositor-Supplied Synonyms: (Total: 11)
Display: Next 1 | All | Sort:
Fmoc-L-phenylalanine
Oprea1_332011
MLS001182358
N-.alpha.-Fmoc-L-phenylalanine
EINECS 252-661-1
NSC334293
SBB001432
SB 00998
SMR000567993
N-((9H-Fluoren-9-ylmethoxy)carbonyl)-3-phenyl-L-alanine


Properties Computed from Structure:
Molecular Weight387.42784 [g/mol]
Molecular FormulaC24H21NO4
XLogP3-AA4.6
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count2
Exact Mass387.147058
MonoIsotopic Mass387.147058
Topological Polar Surface Area75.6
Heavy Atom Count29
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid
Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI: InChI=1S/C24H21NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-
12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,
26,27)
InChIKey: SJVFAHZPLIXNDH-UHFFFAOYSA-N


Compound Information:
CID 100105   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 7 Links
Same, Isotopes: 3 Links

Similar Compounds: 936 Links
Similar Conformers: 213 Links    View Conformers


Substance Information:
Substances: 12 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   ChemBank ( 1 )
SID 47589668 - External ID: Oprea1_332011
   DiscoveryGate ( 1 )
SID 10231082 - External ID: 100105
   DTP/NCI ( 1 )
SID 459988 - External ID: 334293

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 16100704 - External ID: 01582737

NIH Substance Repository: 1 Link
   MLSMR ( 1 )
SID 49671260 - External ID: MLS001182358

Physical Properties: 2 Links
   ChemExper Chemical Directory ( 1 )
   NIST ( 1 )
SID 10372306 - External ID: 2502551767

Substance Vendors: 4 Links
   Ambinter ( 2 )
SID 48841400 - External ID: SB 00998
SID 48434647 - External ID: SBB001432
   ChemExper Chemical Directory ( 1 )
   ChemSpider ( 1 )
SID 44430270 - External ID: 90461

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 5547542 - External ID: 4778498

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 677491 - External ID: 035661406
     

2D

3D
Compound ID100105
Molecular Weight387.42784 [g/mol]
Molecular FormulaC24H21NO4
XLogP3-AA4.6
H-Bond Donor2
H-Bond Acceptor4


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