3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid

C29H30N2O5 — CID 71029107

About 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid

3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid (PubChem CID 71029107) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid
• PubChem CID: 71029107
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid
• SMILES: COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(CCC(=O)O)cc3)CC2C)cc1
• InChI: InChI=1S/C29H30N2O5/c1-19-18-27(31(20(2)32)23-13-8-21(9-14-23)10-17-28(33)34)25-6-4-5-7-26(25)30(19)29(35)22-11-15-24(36-3)16-12-22/h4-9,11-16,19,27H,10,17-18H2,1-3H3,(H,33,34)/t19?,27-/m1/s1
• InChIKey: HLZNBXRGWMUAMO-MLARANPPSA-N
• XLogP: 5.25
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid?

The IUPAC name of 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid (CID 71029107) is 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid is COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(CCC(=O)O)cc3)CC2C)cc1.

What is the InChIKey of 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid?

The InChIKey is HLZNBXRGWMUAMO-MLARANPPSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-19-18-27(31(20(2)32)23-13-8-21(9-14-23)10-17-28(33)34)25-6-4-5-7-26(25)30(19)29(35)22-11-15-24(36-3)16-12-22/h4-9,11-16,19,27H,10,17-18H2,1-3H3,(H,33,34)/t19?,27-/m1/s1.

What are the key properties of 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid?

3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid has a molecular weight of 486.57 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 71029107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).