(2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid

C35H38F2N2O4 — CID 153465628

About (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid

(2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid (PubChem CID 153465628) has the molecular formula C35H38F2N2O4 and a molecular weight of 588.70 g/mol. Its IUPAC name is (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
• PubChem CID: 153465628
• Molecular Formula: C35H38F2N2O4
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.28
• IUPAC Name: (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
• SMILES: Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2cc(C(F)F)ccc2OCc2cccc(C)c2)c1
• InChI: InChI=1S/C35H38F2N2O4/c1-24-7-5-9-26(17-24)22-42-32-12-4-3-11-29(32)20-39(16-15-31(38)35(40)41)21-30-19-28(34(36)37)13-14-33(30)43-23-27-10-6-8-25(2)18-27/h3-14,17-19,31,34H,15-16,20-23,38H2,1-2H3,(H,40,41)/t31-/m0/s1
• InChIKey: OPAQDJLSLBDGCF-HKBQPEDESA-N
• XLogP: 7.20
• TPSA: 85.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid (CID 153465628) is (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid is Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2cc(C(F)F)ccc2OCc2cccc(C)c2)c1.

What is the InChIKey of (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?

The InChIKey is OPAQDJLSLBDGCF-HKBQPEDESA-N. The full InChI is InChI=1S/C35H38F2N2O4/c1-24-7-5-9-26(17-24)22-42-32-12-4-3-11-29(32)20-39(16-15-31(38)35(40)41)21-30-19-28(34(36)37)13-14-33(30)43-23-27-10-6-8-25(2)18-27/h3-14,17-19,31,34H,15-16,20-23,38H2,1-2H3,(H,40,41)/t31-/m0/s1.

What are the key properties of (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?

(2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid has a molecular weight of 588.70 g/mol, XLogP of 7.20, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 153465628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).