(3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid

C25H23F2N3O5 — CID 135365793

About (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid

(3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid (PubChem CID 135365793) has the molecular formula C25H23F2N3O5 and a molecular weight of 483.47 g/mol. Its IUPAC name is (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid
• PubChem CID: 135365793
• Molecular Formula: C25H23F2N3O5
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.16
• IUPAC Name: (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid
• SMILES: Cn1c2c(c(O)c(NC(=O)N[C@@H](CC(=O)O)c3cccc(-c4ccc(F)cc4F)c3)c1=O)CCC2
• InChI: InChI=1S/C25H23F2N3O5/c1-30-20-7-3-6-17(20)23(33)22(24(30)34)29-25(35)28-19(12-21(31)32)14-5-2-4-13(10-14)16-9-8-15(26)11-18(16)27/h2,4-5,8-11,19,33H,3,6-7,12H2,1H3,(H,31,32)(H2,28,29,35)/t19-/m0/s1
• InChIKey: NWFKHDWMTCVBNA-IBGZPJMESA-N
• XLogP: 3.86
• TPSA: 120.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid?

The IUPAC name of (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid (CID 135365793) is (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid?

The canonical SMILES for (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid is Cn1c2c(c(O)c(NC(=O)N[C@@H](CC(=O)O)c3cccc(-c4ccc(F)cc4F)c3)c1=O)CCC2.

What is the InChIKey of (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid?

The InChIKey is NWFKHDWMTCVBNA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23F2N3O5/c1-30-20-7-3-6-17(20)23(33)22(24(30)34)29-25(35)28-19(12-21(31)32)14-5-2-4-13(10-14)16-9-8-15(26)11-18(16)27/h2,4-5,8-11,19,33H,3,6-7,12H2,1H3,(H,31,32)(H2,28,29,35)/t19-/m0/s1.

What are the key properties of (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid?

(3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid has a molecular weight of 483.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135365793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).