3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

C26H38N2O7 — CID 145119122

About 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 145119122) has the molecular formula C26H38N2O7 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 145119122
• Molecular Formula: C26H38N2O7
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.27
• IUPAC Name: 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: CCC(Cc1cccc(O)c1)C(C)OC(=O)C1CCCCN1C(=O)C(=O)C1(O)OC(N)CCC1C
• InChI: InChI=1S/C26H38N2O7/c1-4-19(14-18-8-7-9-20(29)15-18)17(3)34-25(32)21-10-5-6-13-28(21)24(31)23(30)26(33)16(2)11-12-22(27)35-26/h7-9,15-17,19,21-22,29,33H,4-6,10-14,27H2,1-3H3
• InChIKey: AMUADQYYIRASKM-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 139.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 145119122) is 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is CCC(Cc1cccc(O)c1)C(C)OC(=O)C1CCCCN1C(=O)C(=O)C1(O)OC(N)CCC1C.

What is the InChIKey of 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is AMUADQYYIRASKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O7/c1-4-19(14-18-8-7-9-20(29)15-18)17(3)34-25(32)21-10-5-6-13-28(21)24(31)23(30)26(33)16(2)11-12-22(27)35-26/h7-9,15-17,19,21-22,29,33H,4-6,10-14,27H2,1-3H3.

What are the key properties of 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 145119122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).