3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid

C22H20F2N2O5 — CID 69487453

About 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid

3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid (PubChem CID 69487453) has the molecular formula C22H20F2N2O5 and a molecular weight of 430.41 g/mol. Its IUPAC name is 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid
• PubChem CID: 69487453
• Molecular Formula: C22H20F2N2O5
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.13
• IUPAC Name: 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid
• SMILES: Cc1c([C@H](C)C(=O)NCCC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C22H20F2N2O5/c1-11(21(30)25-8-7-19(28)29)20-12(2)26(18-6-4-14(27)10-15(18)20)22(31)13-3-5-16(23)17(24)9-13/h3-6,9-11,27H,7-8H2,1-2H3,(H,25,30)(H,28,29)/t11-/m0/s1
• InChIKey: YUMKNDQYCMWGRP-NSHDSACASA-N
• XLogP: 3.32
• TPSA: 108.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid (CID 69487453) is 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid is Cc1c([C@H](C)C(=O)NCCC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(F)c(F)c1.

What is the InChIKey of 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid?

The InChIKey is YUMKNDQYCMWGRP-NSHDSACASA-N. The full InChI is InChI=1S/C22H20F2N2O5/c1-11(21(30)25-8-7-19(28)29)20-12(2)26(18-6-4-14(27)10-15(18)20)22(31)13-3-5-16(23)17(24)9-13/h3-6,9-11,27H,7-8H2,1-2H3,(H,25,30)(H,28,29)/t11-/m0/s1.

What are the key properties of 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid?

3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid has a molecular weight of 430.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 69487453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).