(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid

C22H20ClFN2O6 — CID 67969693

IUPAC(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCOc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)on1
InChIInChI=1S/C22H20ClFN2O6/c1-31-20-11-19(32-26-20)21(28)25-15(10-18(27)22(29)30)8-12-2-4-13(5-3-12)16-9-14(23)6-7-17(16)24/h2-7,9,11,15,18,27H,8,10H2,1H3,(H,25,28)(H,29,30)/t15-,18-/m1/s1
InChIKeyGZFJPNHTZHIBMZ-CRAIPNDOSA-N
MW462.86 g/mol
LogP3.32
Rot. Bonds9

About (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid

(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid (PubChem CID 67969693) has the molecular formula C22H20ClFN2O6 and a molecular weight of 462.86 g/mol. Its IUPAC name is (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
PubChem CID67969693
Molecular FormulaC22H20ClFN2O6
Molecular Weight462.86 g/mol
Exact Mass462.10
IUPAC Name(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCOc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)on1
InChIInChI=1S/C22H20ClFN2O6/c1-31-20-11-19(32-26-20)21(28)25-15(10-18(27)22(29)30)8-12-2-4-13(5-3-12)16-9-14(23)6-7-17(16)24/h2-7,9,11,15,18,27H,8,10H2,1H3,(H,25,28)(H,29,30)/t15-,18-/m1/s1
InChIKeyGZFJPNHTZHIBMZ-CRAIPNDOSA-N
XLogP3.32
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid (CID 67969693) is (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid is COc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)on1.
What is the InChIKey of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is GZFJPNHTZHIBMZ-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H20ClFN2O6/c1-31-20-11-19(32-26-20)21(28)25-15(10-18(27)22(29)30)8-12-2-4-13(5-3-12)16-9-14(23)6-7-17(16)24/h2-7,9,11,15,18,27H,8,10H2,1H3,(H,25,28)(H,29,30)/t15-,18-/m1/s1.
What are the key properties of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 462.86 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 67969693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).