ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate

C27H31N3O5 — CID 140935845

About ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate

ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 140935845) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
• PubChem CID: 140935845
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)Nc1c(O)c(C)cn(C)c1=O)c1cccc(-c2c(C)cccc2C)c1
• InChI: InChI=1S/C27H31N3O5/c1-6-35-22(31)14-21(28-27(34)29-24-25(32)18(4)15-30(5)26(24)33)19-11-8-12-20(13-19)23-16(2)9-7-10-17(23)3/h7-13,15,21,32H,6,14H2,1-5H3,(H2,28,29,34)/t21-/m0/s1
• InChIKey: YHUXVABBPKAAJD-NRFANRHFSA-N
• XLogP: 4.50
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

The IUPAC name of ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (CID 140935845) is ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

What is the SMILES notation for ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

The canonical SMILES for ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is CCOC(=O)C[C@H](NC(=O)Nc1c(O)c(C)cn(C)c1=O)c1cccc(-c2c(C)cccc2C)c1.

What is the InChIKey of ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

The InChIKey is YHUXVABBPKAAJD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-6-35-22(31)14-21(28-27(34)29-24-25(32)18(4)15-30(5)26(24)33)19-11-8-12-20(13-19)23-16(2)9-7-10-17(23)3/h7-13,15,21,32H,6,14H2,1-5H3,(H2,28,29,34)/t21-/m0/s1.

What are the key properties of ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 477.56 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 140935845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).