[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate

C29H32F2N2O4 — CID 69320622

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate (PubChem CID 69320622) has the molecular formula C29H32F2N2O4 and a molecular weight of 510.58 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate
• PubChem CID: 69320622
• Molecular Formula: C29H32F2N2O4
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.23
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate
• SMILES: CCc1cccc(CNC[C@@H](OC(=O)CCC(=O)c2cccc(O)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C29H32F2N2O4/c1-2-19-5-3-6-20(11-19)17-33-18-28(26(32)14-21-12-23(30)16-24(31)13-21)37-29(36)10-9-27(35)22-7-4-8-25(34)15-22/h3-8,11-13,15-16,26,28,33-34H,2,9-10,14,17-18,32H2,1H3/t26-,28+/m0/s1
• InChIKey: PPMQFJPPQFYVOU-XTEPFMGCSA-N
• XLogP: 4.47
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate (CID 69320622) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate is CCc1cccc(CNC[C@@H](OC(=O)CCC(=O)c2cccc(O)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate?

The InChIKey is PPMQFJPPQFYVOU-XTEPFMGCSA-N. The full InChI is InChI=1S/C29H32F2N2O4/c1-2-19-5-3-6-20(11-19)17-33-18-28(26(32)14-21-12-23(30)16-24(31)13-21)37-29(36)10-9-27(35)22-7-4-8-25(34)15-22/h3-8,11-13,15-16,26,28,33-34H,2,9-10,14,17-18,32H2,1H3/t26-,28+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate has a molecular weight of 510.58 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 69320622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).