methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate

C28H44N2O8 — CID 172775892

About methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate

methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate (PubChem CID 172775892) has the molecular formula C28H44N2O8 and a molecular weight of 536.67 g/mol. Its IUPAC name is methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate
• PubChem CID: 172775892
• Molecular Formula: C28H44N2O8
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.31
• IUPAC Name: methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate
• SMILES: COC(=O)[C@@H](CO)N(OC(=O)OC(C)(C)C)c1cccc(CCNC(=O)[C@]2(O)C[C@H](C)CC[C@H]2C(C)C)c1
• InChI: InChI=1S/C28H44N2O8/c1-18(2)22-12-11-19(3)16-28(22,35)25(33)29-14-13-20-9-8-10-21(15-20)30(23(17-31)24(32)36-7)38-26(34)37-27(4,5)6/h8-10,15,18-19,22-23,31,35H,11-14,16-17H2,1-7H3,(H,29,33)/t19-,22+,23-,28+/m1/s1
• InChIKey: NOVUIFIZVZFJTL-FQXCSDCKSA-N
• XLogP: 3.38
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate?

The IUPAC name of methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate (CID 172775892) is methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate.

What is the SMILES notation for methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate?

The canonical SMILES for methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate is COC(=O)[C@@H](CO)N(OC(=O)OC(C)(C)C)c1cccc(CCNC(=O)[C@]2(O)C[C@H](C)CC[C@H]2C(C)C)c1.

What is the InChIKey of methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate?

The InChIKey is NOVUIFIZVZFJTL-FQXCSDCKSA-N. The full InChI is InChI=1S/C28H44N2O8/c1-18(2)22-12-11-19(3)16-28(22,35)25(33)29-14-13-20-9-8-10-21(15-20)30(23(17-31)24(32)36-7)38-26(34)37-27(4,5)6/h8-10,15,18-19,22-23,31,35H,11-14,16-17H2,1-7H3,(H,29,33)/t19-,22+,23-,28+/m1/s1.

What are the key properties of methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate?

methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate has a molecular weight of 536.67 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate is sourced from PubChem (CID 172775892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).