[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate

C26H29ClFN3O6 — CID 86267760

About [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate

[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate (PubChem CID 86267760) has the molecular formula C26H29ClFN3O6 and a molecular weight of 533.98 g/mol. Its IUPAC name is [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
• PubChem CID: 86267760
• Molecular Formula: C26H29ClFN3O6
• Molecular Weight: 533.98 g/mol
• Exact Mass: 533.17
• IUPAC Name: [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
• SMILES: CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](OC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)(C)O2
• InChI: InChI=1S/C26H29ClFN3O6/c1-12(29)23(33)30-13(2)25(35)36-22-21(31-24(34)16-6-8-19(28)18(27)11-16)17-10-15(14(3)32)7-9-20(17)37-26(22,4)5/h6-13,21-22H,29H2,1-5H3,(H,30,33)(H,31,34)/t12-,13-,21-,22-/m0/s1
• InChIKey: MTCKQQUKLMXNPM-VYNZJCPOSA-N
• XLogP: 3.09
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.98
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?

The IUPAC name of [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate (CID 86267760) is [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate.

What is the SMILES notation for [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?

The canonical SMILES for [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](OC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)(C)O2.

What is the InChIKey of [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?

The InChIKey is MTCKQQUKLMXNPM-VYNZJCPOSA-N. The full InChI is InChI=1S/C26H29ClFN3O6/c1-12(29)23(33)30-13(2)25(35)36-22-21(31-24(34)16-6-8-19(28)18(27)11-16)17-10-15(14(3)32)7-9-20(17)37-26(22,4)5/h6-13,21-22H,29H2,1-5H3,(H,30,33)(H,31,34)/t12-,13-,21-,22-/m0/s1.

What are the key properties of [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?

[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate has a molecular weight of 533.98 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate is sourced from PubChem (CID 86267760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).