3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C24H21F6N3O7 — CID 145307741

About 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 145307741) has the molecular formula C24H21F6N3O7 and a molecular weight of 577.43 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 145307741
• Molecular Formula: C24H21F6N3O7
• Molecular Weight: 577.43 g/mol
• Exact Mass: 577.13
• IUPAC Name: 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C24H21F6N3O7/c1-9(2)19(32-23(38)24(39)33-20-10(25)4-3-5-11(20)26)22(37)31-14(7-16(35)36)15(34)8-40-21-17(29)12(27)6-13(28)18(21)30/h3-6,9,14,19H,7-8H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)(H,35,36)/t14?,19-/m0/s1
• InChIKey: VWVKVVPHIDBUPM-PKDNWHCCSA-N
• XLogP: 2.21
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.43
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 145307741) is 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is VWVKVVPHIDBUPM-PKDNWHCCSA-N. The full InChI is InChI=1S/C24H21F6N3O7/c1-9(2)19(32-23(38)24(39)33-20-10(25)4-3-5-11(20)26)22(37)31-14(7-16(35)36)15(34)8-40-21-17(29)12(27)6-13(28)18(21)30/h3-6,9,14,19H,7-8H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)(H,35,36)/t14?,19-/m0/s1.

What are the key properties of 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 577.43 g/mol, XLogP of 2.21, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 145307741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).