N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide

C30H33F2N3O4 — CID 69321679

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide (PubChem CID 69321679) has the molecular formula C30H33F2N3O4 and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide
• PubChem CID: 69321679
• Molecular Formula: C30H33F2N3O4
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)CCN2Cc3ccccc3OC2=O)c1
• InChI: InChI=1S/C30H33F2N3O4/c1-2-20-6-5-7-21(12-20)17-35(19-27(36)26(33)15-22-13-24(31)16-25(32)14-22)29(37)10-11-34-18-23-8-3-4-9-28(23)39-30(34)38/h3-9,12-14,16,26-27,36H,2,10-11,15,17-19,33H2,1H3/t26-,27+/m0/s1
• InChIKey: WNSFHUKVUFKQEV-RRPNLBNLSA-N
• XLogP: 4.19
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide?

The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide (CID 69321679) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide.

What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide?

The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)CCN2Cc3ccccc3OC2=O)c1.

What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide?

The InChIKey is WNSFHUKVUFKQEV-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H33F2N3O4/c1-2-20-6-5-7-21(12-20)17-35(19-27(36)26(33)15-22-13-24(31)16-25(32)14-22)29(37)10-11-34-18-23-8-3-4-9-28(23)39-30(34)38/h3-9,12-14,16,26-27,36H,2,10-11,15,17-19,33H2,1H3/t26-,27+/m0/s1.

What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide?

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide has a molecular weight of 537.61 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide is sourced from PubChem (CID 69321679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).