methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate

C26H31BrN2O6 — CID 23651055

About methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 23651055) has the molecular formula C26H31BrN2O6 and a molecular weight of 547.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate
• PubChem CID: 23651055
• Molecular Formula: C26H31BrN2O6
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.14
• IUPAC Name: methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(NC(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C26H31BrN2O6/c1-25(2,3)35-24(32)29-26(14-15-34-21(26)18-10-12-19(27)13-11-18)23(31)28-20(22(30)33-4)16-17-8-6-5-7-9-17/h5-13,20-21H,14-16H2,1-4H3,(H,28,31)(H,29,32)/t20-,21-,26+/m0/s1
• InChIKey: KZWVRZCXVAVITG-ISJBWFOZSA-N
• XLogP: 4.07
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate (CID 23651055) is methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(NC(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Br)cc1.

What is the InChIKey of methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate?

The InChIKey is KZWVRZCXVAVITG-ISJBWFOZSA-N. The full InChI is InChI=1S/C26H31BrN2O6/c1-25(2,3)35-24(32)29-26(14-15-34-21(26)18-10-12-19(27)13-11-18)23(31)28-20(22(30)33-4)16-17-8-6-5-7-9-17/h5-13,20-21H,14-16H2,1-4H3,(H,28,31)(H,29,32)/t20-,21-,26+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 547.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 23651055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).