(2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid

C25H32ClN3O8 — CID 22841460

About (2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 22841460) has the molecular formula C25H32ClN3O8 and a molecular weight of 538.00 g/mol. Its IUPAC name is (2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 22841460
• Molecular Formula: C25H32ClN3O8
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.19
• IUPAC Name: (2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid
• SMILES: CCOC(=O)C1=C(COCCNC(=O)CC[C@H](N)C(=O)O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C25H32ClN3O8/c1-4-37-25(34)22-18(13-36-12-11-28-19(30)10-9-17(27)23(31)32)29-14(2)20(24(33)35-3)21(22)15-7-5-6-8-16(15)26/h5-8,17,21,29H,4,9-13,27H2,1-3H3,(H,28,30)(H,31,32)/t17-,21?/m0/s1
• InChIKey: ORKVIBBUJDDKBW-PBVYKCSPSA-N
• XLogP: 1.62
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
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-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid (CID 22841460) is (2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid is CCOC(=O)C1=C(COCCNC(=O)CC[C@H](N)C(=O)O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.

What is the InChIKey of (2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is ORKVIBBUJDDKBW-PBVYKCSPSA-N. The full InChI is InChI=1S/C25H32ClN3O8/c1-4-37-25(34)22-18(13-36-12-11-28-19(30)10-9-17(27)23(31)32)29-14(2)20(24(33)35-3)21(22)15-7-5-6-8-16(15)26/h5-8,17,21,29H,4,9-13,27H2,1-3H3,(H,28,30)(H,31,32)/t17-,21?/m0/s1.

What are the key properties of (2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid?

(2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 538.00 g/mol, XLogP of 1.62, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 22841460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).