methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C14H22BrNO4S — CID 154793051

About methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 154793051) has the molecular formula C14H22BrNO4S and a molecular weight of 380.30 g/mol. Its IUPAC name is methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 154793051
• Molecular Formula: C14H22BrNO4S
• Molecular Weight: 380.30 g/mol
• Exact Mass: 379.05
• IUPAC Name: methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC[C@H](S)C=C1Br
• InChI: InChI=1S/C14H22BrNO4S/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-6-5-8(21)7-10(9)15/h7-9,11,21H,5-6H2,1-4H3,(H,16,18)/t8-,9?,11-/m0/s1
• InChIKey: VLXICWQHDRUUOD-QCZWPSDZSA-N
• XLogP: 3.04
• TPSA: 64.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.30
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 154793051) is methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

What is the SMILES notation for methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The canonical SMILES for methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC[C@H](S)C=C1Br.

What is the InChIKey of methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is VLXICWQHDRUUOD-QCZWPSDZSA-N. The full InChI is InChI=1S/C14H22BrNO4S/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-6-5-8(21)7-10(9)15/h7-9,11,21H,5-6H2,1-4H3,(H,16,18)/t8-,9?,11-/m0/s1.

What are the key properties of methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 380.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 154793051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).