[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate

C25H34FN3O9S — CID 58958553

About [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate

[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate (PubChem CID 58958553) has the molecular formula C25H34FN3O9S and a molecular weight of 571.62 g/mol. Its IUPAC name is [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate
• PubChem CID: 58958553
• Molecular Formula: C25H34FN3O9S
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.20
• IUPAC Name: [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate
• SMILES: CC[C@H](C)C(N)C(=O)OCOC(=O)N(C[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(C)=O
• InChI: InChI=1S/C25H34FN3O9S/c1-4-15(2)22(27)23(31)36-14-37-24(32)28(16(3)30)12-19-13-29(25(33)38-19)18-5-6-20(21(26)11-18)17-7-9-39(34,35)10-8-17/h5-6,11,15,17,19,22H,4,7-10,12-14,27H2,1-3H3/t15-,19-,22?/m0/s1
• InChIKey: YCAXACWIXPFNCP-AEJPEVFXSA-N
• XLogP: 2.30
• TPSA: 162.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate?

The IUPAC name of [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate (CID 58958553) is [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate.

What is the SMILES notation for [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate?

The canonical SMILES for [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate is CC[C@H](C)C(N)C(=O)OCOC(=O)N(C[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(C)=O.

What is the InChIKey of [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate?

The InChIKey is YCAXACWIXPFNCP-AEJPEVFXSA-N. The full InChI is InChI=1S/C25H34FN3O9S/c1-4-15(2)22(27)23(31)36-14-37-24(32)28(16(3)30)12-19-13-29(25(33)38-19)18-5-6-20(21(26)11-18)17-7-9-39(34,35)10-8-17/h5-6,11,15,17,19,22H,4,7-10,12-14,27H2,1-3H3/t15-,19-,22?/m0/s1.

What are the key properties of [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate?

[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate has a molecular weight of 571.62 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 58958553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).