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

C26H29N3O5 — CID 138506597

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

ethyl (3S)-3-(3-benzylphenyl)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 138506597) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl (3S)-3-(3-benzylphenyl)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-(3-benzylphenyl)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
• PubChem CID: 138506597
• Molecular Formula: C26H29N3O5
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: ethyl (3S)-3-(3-benzylphenyl)-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(Cc2ccccc2)c1
• InChI: InChI=1S/C26H29N3O5/c1-4-34-22(30)15-21(20-12-8-11-19(14-20)13-18-9-6-5-7-10-18)27-26(33)28-23-24(31)17(2)16-29(3)25(23)32/h5-12,14,16,21,31H,4,13,15H2,1-3H3,(H2,27,28,33)/t21-/m0/s1
• InChIKey: YVQZPHHZXPBZRY-NRFANRHFSA-N
• XLogP: 3.81
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-3-(3-benzylphenyl)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (CID 138506597) is ethyl (3S)-3-(3-benzylphenyl)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

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

The canonical SMILES for ethyl (3S)-3-(3-benzylphenyl)-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(Cc2ccccc2)c1.

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

The InChIKey is YVQZPHHZXPBZRY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-4-34-22(30)15-21(20-12-8-11-19(14-20)13-18-9-6-5-7-10-18)27-26(33)28-23-24(31)17(2)16-29(3)25(23)32/h5-12,14,16,21,31H,4,13,15H2,1-3H3,(H2,27,28,33)/t21-/m0/s1.

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

ethyl (3S)-3-(3-benzylphenyl)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 463.53 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-(3-benzylphenyl)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 138506597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).