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

C22H18ClF4N3O7 — CID 11497637

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

(3S)-3-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 11497637) has the molecular formula C22H18ClF4N3O7 and a molecular weight of 547.85 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 11497637
• Molecular Formula: C22H18ClF4N3O7
• Molecular Weight: 547.85 g/mol
• Exact Mass: 547.08
• IUPAC Name: (3S)-3-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C22H18ClF4N3O7/c1-9(28-21(35)22(36)29-13-5-3-2-4-10(13)23)20(34)30-14(7-16(32)33)15(31)8-37-19-17(26)11(24)6-12(25)18(19)27/h2-6,9,14H,7-8H2,1H3,(H,28,35)(H,29,36)(H,30,34)(H,32,33)/t9-,14-/m0/s1
• InChIKey: HXVKFAMHPUWPBU-XPTSAGLGSA-N
• XLogP: 1.95
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.85
LogP ≤ 5	1.95
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 (3S)-3-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 11497637) is (3S)-3-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is HXVKFAMHPUWPBU-XPTSAGLGSA-N. The full InChI is InChI=1S/C22H18ClF4N3O7/c1-9(28-21(35)22(36)29-13-5-3-2-4-10(13)23)20(34)30-14(7-16(32)33)15(31)8-37-19-17(26)11(24)6-12(25)18(19)27/h2-6,9,14H,7-8H2,1H3,(H,28,35)(H,29,36)(H,30,34)(H,32,33)/t9-,14-/m0/s1.

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

(3S)-3-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 547.85 g/mol, XLogP of 1.95, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 11497637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).