ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate

C31H37N3O4 — CID 127050831

About ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate

ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate (PubChem CID 127050831) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate
• PubChem CID: 127050831
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate
• SMILES: CCOC(=O)CN1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
• InChI: InChI=1S/C31H37N3O4/c1-4-38-30(36)19-34-13-12-28(26-17-23(10-11-29(26)34)16-22-8-6-5-7-9-22)33-31(37)27(32)18-25-20(2)14-24(35)15-21(25)3/h5-11,14-15,17,27-28,35H,4,12-13,16,18-19,32H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
• InChIKey: XOSIMDZXJZLUIP-WUFINQPMSA-N
• XLogP: 4.10
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate?

The IUPAC name of ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate (CID 127050831) is ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate?

The canonical SMILES for ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate is CCOC(=O)CN1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21.

What is the InChIKey of ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate?

The InChIKey is XOSIMDZXJZLUIP-WUFINQPMSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-4-38-30(36)19-34-13-12-28(26-17-23(10-11-29(26)34)16-22-8-6-5-7-9-22)33-31(37)27(32)18-25-20(2)14-24(35)15-21(25)3/h5-11,14-15,17,27-28,35H,4,12-13,16,18-19,32H2,1-3H3,(H,33,37)/t27-,28+/m0/s1.

What are the key properties of ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate?

ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate has a molecular weight of 515.65 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate is sourced from PubChem (CID 127050831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).