ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate

C25H34N4O7S — CID 174453151

About ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate

ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate (PubChem CID 174453151) has the molecular formula C25H34N4O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate
• PubChem CID: 174453151
• Molecular Formula: C25H34N4O7S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.21
• IUPAC Name: ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate
• SMILES: CCOC(=O)C(N)C(=O)Nc1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(S(C)(=O)=O)c3)CC2)cc1
• InChI: InChI=1S/C25H34N4O7S/c1-3-36-25(33)23(26)24(32)28-18-5-7-19(8-6-18)29-12-10-17(11-13-29)27-15-21(31)16-4-9-20(30)22(14-16)37(2,34)35/h4-9,14,17,21,23,27,30-31H,3,10-13,15,26H2,1-2H3,(H,28,32)/t21-,23?/m0/s1
• InChIKey: ASTJFAARZREAIW-BBQAJUCSSA-N
• XLogP: 0.92
• TPSA: 171.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate?

The IUPAC name of ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate (CID 174453151) is ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate.

What is the SMILES notation for ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate?

The canonical SMILES for ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)Nc1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(S(C)(=O)=O)c3)CC2)cc1.

What is the InChIKey of ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate?

The InChIKey is ASTJFAARZREAIW-BBQAJUCSSA-N. The full InChI is InChI=1S/C25H34N4O7S/c1-3-36-25(33)23(26)24(32)28-18-5-7-19(8-6-18)29-12-10-17(11-13-29)27-15-21(31)16-4-9-20(30)22(14-16)37(2,34)35/h4-9,14,17,21,23,27,30-31H,3,10-13,15,26H2,1-2H3,(H,28,32)/t21-,23?/m0/s1.

What are the key properties of ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate?

ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate has a molecular weight of 534.64 g/mol, XLogP of 0.92, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate is sourced from PubChem (CID 174453151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).