(3S)-3-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C26H27F4N3O7 — CID 138480034

About (3S)-3-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480034) has the molecular formula C26H27F4N3O7 and a molecular weight of 569.51 g/mol. Its IUPAC name is (3S)-3-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480034
• Molecular Formula: C26H27F4N3O7
• Molecular Weight: 569.51 g/mol
• Exact Mass: 569.18
• IUPAC Name: (3S)-3-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC(C)(C)c1ccccc1NC(=O)C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C26H27F4N3O7/c1-26(2,3)13-6-4-5-7-16(13)33-25(39)24(38)31-9-8-19(35)32-17(11-20(36)37)18(34)12-40-23-21(29)14(27)10-15(28)22(23)30/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t17-/m0/s1
• InChIKey: RKXMFDKERFXSOQ-KRWDZBQOSA-N
• XLogP: 2.59
• 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	569.51
LogP ≤ 5	2.59
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-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480034) is (3S)-3-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)(C)c1ccccc1NC(=O)C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is RKXMFDKERFXSOQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27F4N3O7/c1-26(2,3)13-6-4-5-7-16(13)33-25(39)24(38)31-9-8-19(35)32-17(11-20(36)37)18(34)12-40-23-21(29)14(27)10-15(28)22(23)30/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t17-/m0/s1.

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

(3S)-3-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 569.51 g/mol, XLogP of 2.59, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).