acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate

C23H22ClFN4O7 — CID 129016847

IUPACacetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
SMILESCC(=O)OCOC(=O)C(O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn(O)nn1
InChIInChI=1S/C23H22ClFN4O7/c1-13(30)35-12-36-23(33)21(31)10-17(26-22(32)20-11-29(34)28-27-20)8-14-2-4-15(5-3-14)18-9-16(24)6-7-19(18)25/h2-7,9,11,17,21,31,34H,8,10,12H2,1H3,(H,26,32)/t17-,21?/m1/s1
InChIKeyCUWLKQQBQWLDCK-OQHSHRKDSA-N
MW520.90 g/mol
LogP2.13
Rot. Bonds10

About acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate

acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate (PubChem CID 129016847) has the molecular formula C23H22ClFN4O7 and a molecular weight of 520.90 g/mol. Its IUPAC name is acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate.

Molecular Properties

Compound Nameacetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
PubChem CID129016847
Molecular FormulaC23H22ClFN4O7
Molecular Weight520.90 g/mol
Exact Mass520.12
IUPAC Nameacetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
SMILESCC(=O)OCOC(=O)C(O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn(O)nn1
InChIInChI=1S/C23H22ClFN4O7/c1-13(30)35-12-36-23(33)21(31)10-17(26-22(32)20-11-29(34)28-27-20)8-14-2-4-15(5-3-14)18-9-16(24)6-7-19(18)25/h2-7,9,11,17,21,31,34H,8,10,12H2,1H3,(H,26,32)/t17-,21?/m1/s1
InChIKeyCUWLKQQBQWLDCK-OQHSHRKDSA-N
XLogP2.13
TPSA152.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
The IUPAC name of acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate (CID 129016847) is acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate.
What is the SMILES notation for acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
The canonical SMILES for acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate is CC(=O)OCOC(=O)C(O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn(O)nn1.
What is the InChIKey of acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
The InChIKey is CUWLKQQBQWLDCK-OQHSHRKDSA-N. The full InChI is InChI=1S/C23H22ClFN4O7/c1-13(30)35-12-36-23(33)21(31)10-17(26-22(32)20-11-29(34)28-27-20)8-14-2-4-15(5-3-14)18-9-16(24)6-7-19(18)25/h2-7,9,11,17,21,31,34H,8,10,12H2,1H3,(H,26,32)/t17-,21?/m1/s1.
What are the key properties of acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate has a molecular weight of 520.90 g/mol, XLogP of 2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate is sourced from PubChem (CID 129016847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).