(2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid

C22H22BrN3O7 — CID 57262519

About (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid

(2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid (PubChem CID 57262519) has the molecular formula C22H22BrN3O7 and a molecular weight of 520.34 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid
• PubChem CID: 57262519
• Molecular Formula: C22H22BrN3O7
• Molecular Weight: 520.34 g/mol
• Exact Mass: 519.06
• IUPAC Name: (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid
• SMILES: N[C@@H](Cc1ccc(O)c(C(=O)N(CC2C=C(Br)NO2)C(=O)OCc2ccccc2)c1)C(=O)O
• InChI: InChI=1S/C22H22BrN3O7/c23-19-10-15(33-25-19)11-26(22(31)32-12-13-4-2-1-3-5-13)20(28)16-8-14(6-7-18(16)27)9-17(24)21(29)30/h1-8,10,15,17,25,27H,9,11-12,24H2,(H,29,30)/t15?,17-/m0/s1
• InChIKey: NZWMOWHZQPVJFE-LWKPJOBUSA-N
• XLogP: 2.27
• TPSA: 151.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.34
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid (CID 57262519) is (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid is N[C@@H](Cc1ccc(O)c(C(=O)N(CC2C=C(Br)NO2)C(=O)OCc2ccccc2)c1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid?

The InChIKey is NZWMOWHZQPVJFE-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H22BrN3O7/c23-19-10-15(33-25-19)11-26(22(31)32-12-13-4-2-1-3-5-13)20(28)16-8-14(6-7-18(16)27)9-17(24)21(29)30/h1-8,10,15,17,25,27H,9,11-12,24H2,(H,29,30)/t15?,17-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid?

(2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid has a molecular weight of 520.34 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 57262519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).