3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid

C29H31N3O5 — CID 146224280

About 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224280) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 146224280
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@@H](COc1ccc(-c2cc3ccccc3o2)nc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C29H31N3O5/c1-3-19(2)25(32-22-10-8-20(9-11-22)29(35)30-15-14-28(33)34)18-36-23-12-13-24(31-17-23)27-16-21-6-4-5-7-26(21)37-27/h4-13,16-17,19,25,32H,3,14-15,18H2,1-2H3,(H,30,35)(H,33,34)/t19-,25+/m0/s1
• InChIKey: VOHQAJHWQBLBFA-UQBPGWFLSA-N
• XLogP: 5.60
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146224280) is 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid is CC[C@H](C)[C@@H](COc1ccc(-c2cc3ccccc3o2)nc1)Nc1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?

The InChIKey is VOHQAJHWQBLBFA-UQBPGWFLSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-3-19(2)25(32-22-10-8-20(9-11-22)29(35)30-15-14-28(33)34)18-36-23-12-13-24(31-17-23)27-16-21-6-4-5-7-26(21)37-27/h4-13,16-17,19,25,32H,3,14-15,18H2,1-2H3,(H,30,35)(H,33,34)/t19-,25+/m0/s1.

What are the key properties of 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?

3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 501.58 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).