butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate

C27H32ClN3O7 — CID 130284231

About butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate

butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate (PubChem CID 130284231) has the molecular formula C27H32ClN3O7 and a molecular weight of 546.02 g/mol. Its IUPAC name is butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate.

Molecular Properties

• Compound Name: butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate
• PubChem CID: 130284231
• Molecular Formula: C27H32ClN3O7
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.19
• IUPAC Name: butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate
• SMILES: CCCC(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(O)c1cc(=O)n(C)[nH]1
• InChI: InChI=1S/C27H32ClN3O7/c1-3-5-25(34)37-16-38-27(36)23(32)14-21(29-26(35)22-15-24(33)31(2)30-22)12-17-8-10-18(11-9-17)19-6-4-7-20(28)13-19/h4,6-11,13,15,21,23,26,29-30,32,35H,3,5,12,14,16H2,1-2H3/t21-,23-,26?/m1/s1
• InChIKey: HSCSNHBRVUMFIY-ZJBJZFMFSA-N
• XLogP: 2.82
• TPSA: 142.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate?

The IUPAC name of butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate (CID 130284231) is butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate.

What is the SMILES notation for butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate?

The canonical SMILES for butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate is CCCC(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(O)c1cc(=O)n(C)[nH]1.

What is the InChIKey of butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate?

The InChIKey is HSCSNHBRVUMFIY-ZJBJZFMFSA-N. The full InChI is InChI=1S/C27H32ClN3O7/c1-3-5-25(34)37-16-38-27(36)23(32)14-21(29-26(35)22-15-24(33)31(2)30-22)12-17-8-10-18(11-9-17)19-6-4-7-20(28)13-19/h4,6-11,13,15,21,23,26,29-30,32,35H,3,5,12,14,16H2,1-2H3/t21-,23-,26?/m1/s1.

What are the key properties of butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate?

butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate has a molecular weight of 546.02 g/mol, XLogP of 2.82, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate is sourced from PubChem (CID 130284231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).