(2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid

C27H38N4O9S — CID 86752946

About (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid (PubChem CID 86752946) has the molecular formula C27H38N4O9S and a molecular weight of 594.69 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 86752946
• Molecular Formula: C27H38N4O9S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.24
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(CCCCOc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)on2)CC1
• InChI: InChI=1S/C27H38N4O9S/c1-27(2,3)39-26(35)31-14-12-19(13-15-31)9-7-8-16-38-23-17-22(40-29-23)24(32)28-18-21(25(33)34)30-41(36,37)20-10-5-4-6-11-20/h4-6,10-11,17,19,21,30H,7-9,12-16,18H2,1-3H3,(H,28,32)(H,33,34)/t21-/m0/s1
• InChIKey: CDEYTSKRSVGECD-NRFANRHFSA-N
• XLogP: 3.03
• TPSA: 177.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid (CID 86752946) is (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CCC(CCCCOc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)on2)CC1.

What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid?

The InChIKey is CDEYTSKRSVGECD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H38N4O9S/c1-27(2,3)39-26(35)31-14-12-19(13-15-31)9-7-8-16-38-23-17-22(40-29-23)24(32)28-18-21(25(33)34)30-41(36,37)20-10-5-4-6-11-20/h4-6,10-11,17,19,21,30H,7-9,12-16,18H2,1-3H3,(H,28,32)(H,33,34)/t21-/m0/s1.

What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid?

(2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid has a molecular weight of 594.69 g/mol, XLogP of 3.03, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 86752946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).