[(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate

C25H29ClFN3O6 — CID 163939192

About [(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate

[(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate (PubChem CID 163939192) has the molecular formula C25H29ClFN3O6 and a molecular weight of 521.97 g/mol. Its IUPAC name is [(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate.

Molecular Properties

• Compound Name: [(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate
• PubChem CID: 163939192
• Molecular Formula: C25H29ClFN3O6
• Molecular Weight: 521.97 g/mol
• Exact Mass: 521.17
• IUPAC Name: [(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate
• SMILES: CC(=O)c1ccc2c(c1)[C@H](NC(O)c1ccc(F)c(Cl)c1)[C@H](OC(=O)CNC(=O)[C@H](C)N)C(C)(C)O2
• InChI: InChI=1S/C25H29ClFN3O6/c1-12(28)23(33)29-11-20(32)35-22-21(30-24(34)15-5-7-18(27)17(26)10-15)16-9-14(13(2)31)6-8-19(16)36-25(22,3)4/h5-10,12,21-22,24,30,34H,11,28H2,1-4H3,(H,29,33)/t12-,21-,22-,24?/m0/s1
• InChIKey: RPMMFMQXOVDXER-JGKYRDTKSA-N
• XLogP: 2.55
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.97
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate (CID 163939192) is [(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate.

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

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

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

The InChIKey is RPMMFMQXOVDXER-JGKYRDTKSA-N. The full InChI is InChI=1S/C25H29ClFN3O6/c1-12(28)23(33)29-11-20(32)35-22-21(30-24(34)15-5-7-18(27)17(26)10-15)16-9-14(13(2)31)6-8-19(16)36-25(22,3)4/h5-10,12,21-22,24,30,34H,11,28H2,1-4H3,(H,29,33)/t12-,21-,22-,24?/m0/s1.

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

[(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate has a molecular weight of 521.97 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-6-acetyl-4-[[(3-chloro-4-fluorophenyl)-hydroxymethyl]amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[[(2S)-2-aminopropanoyl]amino]acetate is sourced from PubChem (CID 163939192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).