(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid

C37H42N2O4 — CID 146476630

About (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid

(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid (PubChem CID 146476630) has the molecular formula C37H42N2O4 and a molecular weight of 578.75 g/mol. Its IUPAC name is (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
• PubChem CID: 146476630
• Molecular Formula: C37H42N2O4
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.31
• IUPAC Name: (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
• SMILES: Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2cc3c(cc2OCc2cccc(C)c2)CCC3)c1
• InChI: InChI=1S/C37H42N2O4/c1-26-8-5-10-28(18-26)24-42-35-15-4-3-12-32(35)22-39(17-16-34(38)37(40)41)23-33-20-30-13-7-14-31(30)21-36(33)43-25-29-11-6-9-27(2)19-29/h3-6,8-12,15,18-21,34H,7,13-14,16-17,22-25,38H2,1-2H3,(H,40,41)/t34-/m0/s1
• InChIKey: ZKFFNOCNQWMDPY-UMSFTDKQSA-N
• XLogP: 6.75
• TPSA: 85.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid (CID 146476630) is (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid is Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2cc3c(cc2OCc2cccc(C)c2)CCC3)c1.

What is the InChIKey of (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?

The InChIKey is ZKFFNOCNQWMDPY-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H42N2O4/c1-26-8-5-10-28(18-26)24-42-35-15-4-3-12-32(35)22-39(17-16-34(38)37(40)41)23-33-20-30-13-7-14-31(30)21-36(33)43-25-29-11-6-9-27(2)19-29/h3-6,8-12,15,18-21,34H,7,13-14,16-17,22-25,38H2,1-2H3,(H,40,41)/t34-/m0/s1.

What are the key properties of (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?

(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid has a molecular weight of 578.75 g/mol, XLogP of 6.75, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 146476630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).