(4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid

C26H33F2N3O5 — CID 91342023

About (4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid

(4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 91342023) has the molecular formula C26H33F2N3O5 and a molecular weight of 505.56 g/mol. Its IUPAC name is (4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
• PubChem CID: 91342023
• Molecular Formula: C26H33F2N3O5
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.24
• IUPAC Name: (4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
• SMILES: CCOC(=O)N1COC[C@@]1(C(=O)O)[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C26H33F2N3O5/c1-3-17-6-5-7-18(8-17)13-30-14-22(23(29)11-19-9-20(27)12-21(28)10-19)26(24(32)33)15-35-16-31(26)25(34)36-4-2/h5-10,12,22-23,30H,3-4,11,13-16,29H2,1-2H3,(H,32,33)/t22-,23+,26+/m1/s1
• InChIKey: QHKMNJOTRFRLCY-UMFSSWHCSA-N
• XLogP: 3.07
• TPSA: 114.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid (CID 91342023) is (4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid.

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

The canonical SMILES for (4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid is CCOC(=O)N1COC[C@@]1(C(=O)O)[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1.

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

The InChIKey is QHKMNJOTRFRLCY-UMFSSWHCSA-N. The full InChI is InChI=1S/C26H33F2N3O5/c1-3-17-6-5-7-18(8-17)13-30-14-22(23(29)11-19-9-20(27)12-21(28)10-19)26(24(32)33)15-35-16-31(26)25(34)36-4-2/h5-10,12,22-23,30H,3-4,11,13-16,29H2,1-2H3,(H,32,33)/t22-,23+,26+/m1/s1.

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

(4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 505.56 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 91342023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).