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

C25H26ClN3O6 — CID 140935630

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

ethyl (3S)-3-[3-(3-chlorophenyl)-4-methoxyphenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 140935630) has the molecular formula C25H26ClN3O6 and a molecular weight of 499.95 g/mol. Its IUPAC name is ethyl (3S)-3-[3-(3-chlorophenyl)-4-methoxyphenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[3-(3-chlorophenyl)-4-methoxyphenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
• PubChem CID: 140935630
• Molecular Formula: C25H26ClN3O6
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.15
• IUPAC Name: ethyl (3S)-3-[3-(3-chlorophenyl)-4-methoxyphenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1ccc(OC)c(-c2cccc(Cl)c2)c1
• InChI: InChI=1S/C25H26ClN3O6/c1-4-35-22(31)14-19(27-25(33)28-23-20(30)10-11-29(2)24(23)32)16-8-9-21(34-3)18(13-16)15-6-5-7-17(26)12-15/h5-13,19,30H,4,14H2,1-3H3,(H2,27,28,33)/t19-/m0/s1
• InChIKey: FZYKHKPXAFPDPR-IBGZPJMESA-N
• XLogP: 4.24
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-3-[3-(3-chlorophenyl)-4-methoxyphenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (CID 140935630) is ethyl (3S)-3-[3-(3-chlorophenyl)-4-methoxyphenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

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

The canonical SMILES for ethyl (3S)-3-[3-(3-chlorophenyl)-4-methoxyphenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is CCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1ccc(OC)c(-c2cccc(Cl)c2)c1.

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

The InChIKey is FZYKHKPXAFPDPR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26ClN3O6/c1-4-35-22(31)14-19(27-25(33)28-23-20(30)10-11-29(2)24(23)32)16-8-9-21(34-3)18(13-16)15-6-5-7-17(26)12-15/h5-13,19,30H,4,14H2,1-3H3,(H2,27,28,33)/t19-/m0/s1.

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

ethyl (3S)-3-[3-(3-chlorophenyl)-4-methoxyphenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 499.95 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[3-(3-chlorophenyl)-4-methoxyphenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 140935630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).