[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate

C27H30F2N2O4S — CID 69323101

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate (PubChem CID 69323101) has the molecular formula C27H30F2N2O4S and a molecular weight of 516.61 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate.

Molecular Properties

• Compound Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate
• PubChem CID: 69323101
• Molecular Formula: C27H30F2N2O4S
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.19
• IUPAC Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate
• SMILES: CCc1cccc(CNCC(OC(=O)[C@@H](O)CC(=O)c2ccsc2)C(N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C27H30F2N2O4S/c1-2-17-4-3-5-18(8-17)14-31-15-26(23(30)11-19-9-21(28)12-22(29)10-19)35-27(34)25(33)13-24(32)20-6-7-36-16-20/h3-10,12,16,23,25-26,31,33H,2,11,13-15,30H2,1H3/t23?,25-,26?/m0/s1
• InChIKey: XDNHMYGAFKSATR-DHWVBAGJSA-N
• XLogP: 3.79
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate?

The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate (CID 69323101) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate.

What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate?

The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate is CCc1cccc(CNCC(OC(=O)[C@@H](O)CC(=O)c2ccsc2)C(N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate?

The InChIKey is XDNHMYGAFKSATR-DHWVBAGJSA-N. The full InChI is InChI=1S/C27H30F2N2O4S/c1-2-17-4-3-5-18(8-17)14-31-15-26(23(30)11-19-9-21(28)12-22(29)10-19)35-27(34)25(33)13-24(32)20-6-7-36-16-20/h3-10,12,16,23,25-26,31,33H,2,11,13-15,30H2,1H3/t23?,25-,26?/m0/s1.

What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate?

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate has a molecular weight of 516.61 g/mol, XLogP of 3.79, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate is sourced from PubChem (CID 69323101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).