(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid

C30H36N2O5 — CID 11519023

About (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid (PubChem CID 11519023) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid
• PubChem CID: 11519023
• Molecular Formula: C30H36N2O5
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.26
• IUPAC Name: (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid
• SMILES: Cc1cc(C)c(CC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C(C)OC(C)(C)C)c(C)c1
• InChI: InChI=1S/C30H36N2O5/c1-17-12-18(2)23(19(3)13-17)16-26(33)31-25-15-22-11-9-8-10-21(22)14-24(25)28(34)32-27(29(35)36)20(4)37-30(5,6)7/h8-15,20,27H,16H2,1-7H3,(H,31,33)(H,32,34)(H,35,36)/t20?,27-/m0/s1
• InChIKey: NFEHTHYGFWCOJE-OHMHCFLMSA-N
• XLogP: 5.33
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid (CID 11519023) is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid.

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

The canonical SMILES for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid is Cc1cc(C)c(CC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C(C)OC(C)(C)C)c(C)c1.

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

The InChIKey is NFEHTHYGFWCOJE-OHMHCFLMSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-17-12-18(2)23(19(3)13-17)16-26(33)31-25-15-22-11-9-8-10-21(22)14-24(25)28(34)32-27(29(35)36)20(4)37-30(5,6)7/h8-15,20,27H,16H2,1-7H3,(H,31,33)(H,32,34)(H,35,36)/t20?,27-/m0/s1.

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

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid has a molecular weight of 504.63 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 11519023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).