(4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid

C27H32N4O7 — CID 23975574

About (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid

(4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid (PubChem CID 23975574) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid
• PubChem CID: 23975574
• Molecular Formula: C27H32N4O7
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)O)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C27H32N4O7/c1-26(2,3)38-22(33)13-14-27(25(34)35)23(21-8-5-4-7-19(21)17-29-31-28)37-24(30-27)18-9-11-20(12-10-18)36-16-6-15-32/h4-5,7-12,23,32H,6,13-17H2,1-3H3,(H,34,35)/t23-,27-/m0/s1
• InChIKey: KNJCTWVPSJIVSO-HOFKKMOUSA-N
• XLogP: 4.72
• TPSA: 163.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid?

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid (CID 23975574) is (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid is CC(C)(C)OC(=O)CC[C@]1(C(=O)O)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-].

What is the InChIKey of (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid?

The InChIKey is KNJCTWVPSJIVSO-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-26(2,3)38-22(33)13-14-27(25(34)35)23(21-8-5-4-7-19(21)17-29-31-28)37-24(30-27)18-9-11-20(12-10-18)36-16-6-15-32/h4-5,7-12,23,32H,6,13-17H2,1-3H3,(H,34,35)/t23-,27-/m0/s1.

What are the key properties of (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid?

(4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid has a molecular weight of 524.57 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 23975574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).