[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C17H24N2O6S — CID 8558717

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8558717) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 8558717
• Molecular Formula: C17H24N2O6S
• Molecular Weight: 384.45 g/mol
• Exact Mass: 384.14
• IUPAC Name: [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: COCCNC(=O)[C@H](C)OC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O
• InChI: InChI=1S/C17H24N2O6S/c1-12(16(20)18-8-9-24-2)25-17(21)15-10-13-6-4-5-7-14(13)11-19(15)26(3,22)23/h4-7,12,15H,8-11H2,1-3H3,(H,18,20)/t12-,15-/m0/s1
• InChIKey: YTGGTTPHZZBUOV-WFASDCNBSA-N
• XLogP: 0.07
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.45
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8558717) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is COCCNC(=O)[C@H](C)OC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O.

What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is YTGGTTPHZZBUOV-WFASDCNBSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-12(16(20)18-8-9-24-2)25-17(21)15-10-13-6-4-5-7-14(13)11-19(15)26(3,22)23/h4-7,12,15H,8-11H2,1-3H3,(H,18,20)/t12-,15-/m0/s1.

What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8558717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).