ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate

C25H27N3O6 — CID 138506613

About ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate

ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate (PubChem CID 138506613) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate
• PubChem CID: 138506613
• Molecular Formula: C25H27N3O6
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.19
• IUPAC Name: ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1cccc(Oc2ccc(C)cc2)c1
• InChI: InChI=1S/C25H27N3O6/c1-4-33-22(30)15-20(26-25(32)27-23-21(29)12-13-28(3)24(23)31)17-6-5-7-19(14-17)34-18-10-8-16(2)9-11-18/h5-14,20,29H,4,15H2,1-3H3,(H2,26,27,32)/t20-/m0/s1
• InChIKey: VXZPNRSRWQEKPG-FQEVSTJZSA-N
• XLogP: 4.01
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate?

The IUPAC name of ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate (CID 138506613) is ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate is CCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1cccc(Oc2ccc(C)cc2)c1.

What is the InChIKey of ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate?

The InChIKey is VXZPNRSRWQEKPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-4-33-22(30)15-20(26-25(32)27-23-21(29)12-13-28(3)24(23)31)17-6-5-7-19(14-17)34-18-10-8-16(2)9-11-18/h5-14,20,29H,4,15H2,1-3H3,(H2,26,27,32)/t20-/m0/s1.

What are the key properties of ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate?

ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate has a molecular weight of 465.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate is sourced from PubChem (CID 138506613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).