[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate

C28H27ClFN3O3 — CID 25033585

About [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate

[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate (PubChem CID 25033585) has the molecular formula C28H27ClFN3O3 and a molecular weight of 507.99 g/mol. Its IUPAC name is [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate.

Molecular Properties

• Compound Name: [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate
• PubChem CID: 25033585
• Molecular Formula: C28H27ClFN3O3
• Molecular Weight: 507.99 g/mol
• Exact Mass: 507.17
• IUPAC Name: [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate
• SMILES: C[C@H](NC(=O)C(C)(C)OC(=O)c1c(N)cccc1F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C28H27ClFN3O3/c1-17(33-27(35)28(2,3)36-26(34)25-23(30)8-5-9-24(25)32)22(15-18-10-12-21(29)13-11-18)20-7-4-6-19(14-20)16-31/h4-14,17,22H,15,32H2,1-3H3,(H,33,35)/t17-,22+/m0/s1
• InChIKey: QAECNZZVHXGOPT-HTAPYJJXSA-N
• XLogP: 5.40
• TPSA: 105.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.99
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate?

The IUPAC name of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate (CID 25033585) is [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate.

What is the SMILES notation for [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate?

The canonical SMILES for [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate is C[C@H](NC(=O)C(C)(C)OC(=O)c1c(N)cccc1F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.

What is the InChIKey of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate?

The InChIKey is QAECNZZVHXGOPT-HTAPYJJXSA-N. The full InChI is InChI=1S/C28H27ClFN3O3/c1-17(33-27(35)28(2,3)36-26(34)25-23(30)8-5-9-24(25)32)22(15-18-10-12-21(29)13-11-18)20-7-4-6-19(14-20)16-31/h4-14,17,22H,15,32H2,1-3H3,(H,33,35)/t17-,22+/m0/s1.

What are the key properties of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate?

[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate has a molecular weight of 507.99 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate is sourced from PubChem (CID 25033585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).