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

C29H29F4N3O7 — CID 138616722

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

2-methylpropyl (3S)-3-[[1-(1,2-benzoxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 138616722) has the molecular formula C29H29F4N3O7 and a molecular weight of 607.56 g/mol. Its IUPAC name is 2-methylpropyl (3S)-3-[[1-(1,2-benzoxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (3S)-3-[[1-(1,2-benzoxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 138616722
• Molecular Formula: C29H29F4N3O7
• Molecular Weight: 607.56 g/mol
• Exact Mass: 607.19
• IUPAC Name: 2-methylpropyl (3S)-3-[[1-(1,2-benzoxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: CC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2noc3ccccc23)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C29H29F4N3O7/c1-15(2)13-41-23(38)12-20(21(37)14-42-27-24(32)18(30)11-19(31)25(27)33)34-28(39)16-7-9-36(10-8-16)29(40)26-17-5-3-4-6-22(17)43-35-26/h3-6,11,15-16,20H,7-10,12-14H2,1-2H3,(H,34,39)/t20-/m0/s1
• InChIKey: DJFXUCLMQIEWFS-FQEVSTJZSA-N
• XLogP: 3.96
• TPSA: 128.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.56
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-3-[[1-(1,2-benzoxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of 2-methylpropyl (3S)-3-[[1-(1,2-benzoxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 138616722) is 2-methylpropyl (3S)-3-[[1-(1,2-benzoxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

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

The canonical SMILES for 2-methylpropyl (3S)-3-[[1-(1,2-benzoxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2noc3ccccc23)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is DJFXUCLMQIEWFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H29F4N3O7/c1-15(2)13-41-23(38)12-20(21(37)14-42-27-24(32)18(30)11-19(31)25(27)33)34-28(39)16-7-9-36(10-8-16)29(40)26-17-5-3-4-6-22(17)43-35-26/h3-6,11,15-16,20H,7-10,12-14H2,1-2H3,(H,34,39)/t20-/m0/s1.

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

2-methylpropyl (3S)-3-[[1-(1,2-benzoxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 607.56 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (3S)-3-[[1-(1,2-benzoxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 138616722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).