2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid

C25H31ClN2O9 — CID 91615914

About 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid

2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid (PubChem CID 91615914) has the molecular formula C25H31ClN2O9 and a molecular weight of 538.98 g/mol. Its IUPAC name is 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid
• PubChem CID: 91615914
• Molecular Formula: C25H31ClN2O9
• Molecular Weight: 538.98 g/mol
• Exact Mass: 538.17
• IUPAC Name: 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid
• SMILES: CCOC(=O)C1=C(COCCNC(CC(=O)O)C(=O)O)N=C(C)C(C(=O)OC)C1Cc1ccccc1Cl
• InChI: InChI=1S/C25H31ClN2O9/c1-4-37-25(34)22-16(11-15-7-5-6-8-17(15)26)21(24(33)35-3)14(2)28-19(22)13-36-10-9-27-18(23(31)32)12-20(29)30/h5-8,16,18,21,27H,4,9-13H2,1-3H3,(H,29,30)(H,31,32)
• InChIKey: ADWVEOXRMTXOOO-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 160.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.98
LogP ≤ 5	2.11
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 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid?

The IUPAC name of 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid (CID 91615914) is 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid.

What is the SMILES notation for 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid?

The canonical SMILES for 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid is CCOC(=O)C1=C(COCCNC(CC(=O)O)C(=O)O)N=C(C)C(C(=O)OC)C1Cc1ccccc1Cl.

What is the InChIKey of 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid?

The InChIKey is ADWVEOXRMTXOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O9/c1-4-37-25(34)22-16(11-15-7-5-6-8-17(15)26)21(24(33)35-3)14(2)28-19(22)13-36-10-9-27-18(23(31)32)12-20(29)30/h5-8,16,18,21,27H,4,9-13H2,1-3H3,(H,29,30)(H,31,32).

What are the key properties of 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid?

2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid has a molecular weight of 538.98 g/mol, XLogP of 2.11, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid is sourced from PubChem (CID 91615914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).