(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid

C35H37N3O3 — CID 146476585

About (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid

(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid (PubChem CID 146476585) has the molecular formula C35H37N3O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid
• PubChem CID: 146476585
• Molecular Formula: C35H37N3O3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.28
• IUPAC Name: (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid
• SMILES: Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)c2cn(Cc3cccc(C)c3)c3ccccc23)c1
• InChI: InChI=1S/C35H37N3O3/c1-25-9-7-11-27(19-25)21-38-23-33(30-14-4-5-15-32(30)38)37(18-17-31(36)35(39)40)22-29-13-3-6-16-34(29)41-24-28-12-8-10-26(2)20-28/h3-16,19-20,23,31H,17-18,21-22,24,36H2,1-2H3,(H,39,40)/t31-/m0/s1
• InChIKey: GDQWQXFFOUPTPI-HKBQPEDESA-N
• XLogP: 6.69
• TPSA: 80.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid (CID 146476585) is (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid is Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)c2cn(Cc3cccc(C)c3)c3ccccc23)c1.

What is the InChIKey of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid?

The InChIKey is GDQWQXFFOUPTPI-HKBQPEDESA-N. The full InChI is InChI=1S/C35H37N3O3/c1-25-9-7-11-27(19-25)21-38-23-33(30-14-4-5-15-32(30)38)37(18-17-31(36)35(39)40)22-29-13-3-6-16-34(29)41-24-28-12-8-10-26(2)20-28/h3-16,19-20,23,31H,17-18,21-22,24,36H2,1-2H3,(H,39,40)/t31-/m0/s1.

What are the key properties of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid?

(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid has a molecular weight of 547.70 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid is sourced from PubChem (CID 146476585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).