3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid

C29H35N3O5 — CID 69348439

About 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid

3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 69348439) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
• PubChem CID: 69348439
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N(C)C(COC(C)(C)C)C(=O)O)c(C)c1
• InChI: InChI=1S/C29H35N3O5/c1-17-12-18(2)25(19(3)13-17)31-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)32(7)24(27(34)35)16-37-29(4,5)6/h8-15,24H,16H2,1-7H3,(H,34,35)(H2,30,31,36)
• InChIKey: GAJWYXNCUVTKGI-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid (CID 69348439) is 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N(C)C(COC(C)(C)C)C(=O)O)c(C)c1.

What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?

The InChIKey is GAJWYXNCUVTKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-17-12-18(2)25(19(3)13-17)31-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)32(7)24(27(34)35)16-37-29(4,5)6/h8-15,24H,16H2,1-7H3,(H,34,35)(H2,30,31,36).

What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?

3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 505.62 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methylpropan-2-yl)oxy]-2-[methyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 69348439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).