(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

C29H39F2NO5 — CID 11466514

About (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11466514) has the molecular formula C29H39F2NO5 and a molecular weight of 519.63 g/mol. Its IUPAC name is (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 11466514
• Molecular Formula: C29H39F2NO5
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.28
• IUPAC Name: (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCCCCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
• InChI: InChI=1S/C29H39F2NO5/c1-3-5-6-7-8-9-10-17-32(20-23-13-14-24(30)19-26(23)31)28(33)21-37-25-15-11-22(12-16-25)18-27(29(34)35)36-4-2/h11-16,19,27H,3-10,17-18,20-21H2,1-2H3,(H,34,35)/t27-/m0/s1
• InChIKey: QRUWUDBPVPMOFQ-MHZLTWQESA-N
• XLogP: 6.16
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (CID 11466514) is (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is CCCCCCCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is QRUWUDBPVPMOFQ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H39F2NO5/c1-3-5-6-7-8-9-10-17-32(20-23-13-14-24(30)19-26(23)31)28(33)21-37-25-15-11-22(12-16-25)18-27(29(34)35)36-4-2/h11-16,19,27H,3-10,17-18,20-21H2,1-2H3,(H,34,35)/t27-/m0/s1.

What are the key properties of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?

(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 519.63 g/mol, XLogP of 6.16, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11466514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).