2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid

C32H29N3O3S — CID 123444546

About 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid

2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid (PubChem CID 123444546) has the molecular formula C32H29N3O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid
• PubChem CID: 123444546
• Molecular Formula: C32H29N3O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.19
• IUPAC Name: 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid
• SMILES: CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc5ccccc5c4)cn3)cc2)C(=O)O)s1
• InChI: InChI=1S/C32H29N3O3S/c1-32(2,3)28-15-14-27(39-28)30(36)35-26(31(37)38)16-20-8-10-22(11-9-20)29-33-18-25(19-34-29)24-13-12-21-6-4-5-7-23(21)17-24/h4-15,17-19,26H,16H2,1-3H3,(H,35,36)(H,37,38)
• InChIKey: JSXGGAGNWROBAW-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid?

The IUPAC name of 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid (CID 123444546) is 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid.

What is the SMILES notation for 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid?

The canonical SMILES for 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc5ccccc5c4)cn3)cc2)C(=O)O)s1.

What is the InChIKey of 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid?

The InChIKey is JSXGGAGNWROBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3S/c1-32(2,3)28-15-14-27(39-28)30(36)35-26(31(37)38)16-20-8-10-22(11-9-20)29-33-18-25(19-34-29)24-13-12-21-6-4-5-7-23(21)17-24/h4-15,17-19,26H,16H2,1-3H3,(H,35,36)(H,37,38).

What are the key properties of 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid?

2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid has a molecular weight of 535.67 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 123444546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).