2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate

C26H30F4N2O6S — CID 138617123

About 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate

2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate (PubChem CID 138617123) has the molecular formula C26H30F4N2O6S and a molecular weight of 574.59 g/mol. Its IUPAC name is 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate
• PubChem CID: 138617123
• Molecular Formula: C26H30F4N2O6S
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.18
• IUPAC Name: 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate
• SMILES: CC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)C(O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C26H30F4N2O6S/c1-14(2)12-37-21(34)11-18(19(33)13-38-24-22(29)16(27)10-17(28)23(24)30)31-25(35)15-5-7-32(8-6-15)26(36)20-4-3-9-39-20/h3-4,9-10,14-15,18-19,33H,5-8,11-13H2,1-2H3,(H,31,35)/t18-,19?/m0/s1
• InChIKey: BDOJUNVCGFKMFB-OYKVQYDMSA-N
• XLogP: 3.67
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate?

The IUPAC name of 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate (CID 138617123) is 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate.

What is the SMILES notation for 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate?

The canonical SMILES for 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate is CC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)C(O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate?

The InChIKey is BDOJUNVCGFKMFB-OYKVQYDMSA-N. The full InChI is InChI=1S/C26H30F4N2O6S/c1-14(2)12-37-21(34)11-18(19(33)13-38-24-22(29)16(27)10-17(28)23(24)30)31-25(35)15-5-7-32(8-6-15)26(36)20-4-3-9-39-20/h3-4,9-10,14-15,18-19,33H,5-8,11-13H2,1-2H3,(H,31,35)/t18-,19?/m0/s1.

What are the key properties of 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate?

2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate has a molecular weight of 574.59 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (3S)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoate is sourced from PubChem (CID 138617123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).