(2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid

C32H38N2O5 — CID 25008799

About (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 25008799) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 25008799
• Molecular Formula: C32H38N2O5
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.28
• IUPAC Name: (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O
• InChI: InChI=1S/C32H38N2O5/c1-5-38-29(31(35)36)21-23-11-14-26(15-12-23)39-20-19-34-18-17-32(2,3)27-22-25(13-16-28(27)34)30(33-37-4)24-9-7-6-8-10-24/h6-16,22,29H,5,17-21H2,1-4H3,(H,35,36)/b33-30-/t29-/m0/s1
• InChIKey: XPMZAYBVAONKQR-HEUQYUJVSA-N
• XLogP: 5.68
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid (CID 25008799) is (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O.

What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is XPMZAYBVAONKQR-HEUQYUJVSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-5-38-29(31(35)36)21-23-11-14-26(15-12-23)39-20-19-34-18-17-32(2,3)27-22-25(13-16-28(27)34)30(33-37-4)24-9-7-6-8-10-24/h6-16,22,29H,5,17-21H2,1-4H3,(H,35,36)/b33-30-/t29-/m0/s1.

What are the key properties of (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid?

(2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 530.67 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25008799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).