methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C33H35N3O4 — CID 127053153

About methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 127053153) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 127053153
• Molecular Formula: C33H35N3O4
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.26
• IUPAC Name: methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
• InChI: InChI=1S/C33H35N3O4/c1-20-14-26(37)15-21(2)27(20)19-29(34)32(38)35-30-12-13-36(33(39)40-3)31-11-9-23(18-28(30)31)16-22-8-10-24-6-4-5-7-25(24)17-22/h4-11,14-15,17-18,29-30,37H,12-13,16,19,34H2,1-3H3,(H,35,38)/t29-,30+/m0/s1
• InChIKey: JUZGQKDSNUFOCQ-XZWHSSHBSA-N
• XLogP: 5.46
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 127053153) is methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21.

What is the InChIKey of methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is JUZGQKDSNUFOCQ-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-20-14-26(37)15-21(2)27(20)19-29(34)32(38)35-30-12-13-36(33(39)40-3)31-11-9-23(18-28(30)31)16-22-8-10-24-6-4-5-7-25(24)17-22/h4-11,14-15,17-18,29-30,37H,12-13,16,19,34H2,1-3H3,(H,35,38)/t29-,30+/m0/s1.

What are the key properties of methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 127053153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).