(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Base Information

• Chemical Name: (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• CAS No.: 169544-71-2
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.58500
• DSSTox Substance ID: DTXSID80431752
• Nikkaji Number: J770.634K
• Pharos Ligand ID: TKSL1U3XTDBW
• ChEMBL ID: CHEMBL439759
• Mol file: 169544-71-2.mol

Synonyms:IRL-1841;CHEMBL439759;169544-71-2;D0X1ZC;(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;SCHEMBL8721943;DTXSID80431752;BDBM50071431;(S)-2-{(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-phenyl-propionylamino}-3-(1H-indol-3-yl)-propionic acid

Chemical Property of (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Chemical Property:

• PSA: 105.99000
• LogP: 5.12040
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 497.23145648
• Heavy Atom Count: 37
• Complexity: 788

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)C(=O)N(C)C(CC2=CC=CC=C2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)C
• Isomeric SMILES: CC1=CC(=CC(=C1)C(=O)N(C)[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)C