[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate

C29H30F2N4O3S — CID 140519232

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate (PubChem CID 140519232) has the molecular formula C29H30F2N4O3S and a molecular weight of 552.65 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate
• PubChem CID: 140519232
• Molecular Formula: C29H30F2N4O3S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate
• SMILES: CCc1cccc(CNC[C@@H](OC(=O)CSc2nc(=O)[nH]c3ccccc23)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C29H30F2N4O3S/c1-2-18-6-5-7-19(10-18)15-33-16-26(24(32)13-20-11-21(30)14-22(31)12-20)38-27(36)17-39-28-23-8-3-4-9-25(23)34-29(37)35-28/h3-12,14,24,26,33H,2,13,15-17,32H2,1H3,(H,34,35,37)/t24-,26+/m0/s1
• InChIKey: JUMGZJGMIXTYSC-AZGAKELHSA-N
• XLogP: 4.13
• TPSA: 110.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate (CID 140519232) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate is CCc1cccc(CNC[C@@H](OC(=O)CSc2nc(=O)[nH]c3ccccc23)[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] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate?

The InChIKey is JUMGZJGMIXTYSC-AZGAKELHSA-N. The full InChI is InChI=1S/C29H30F2N4O3S/c1-2-18-6-5-7-19(10-18)15-33-16-26(24(32)13-20-11-21(30)14-22(31)12-20)38-27(36)17-39-28-23-8-3-4-9-25(23)34-29(37)35-28/h3-12,14,24,26,33H,2,13,15-17,32H2,1H3,(H,34,35,37)/t24-,26+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate has a molecular weight of 552.65 g/mol, XLogP of 4.13, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate is sourced from PubChem (CID 140519232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).