ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate

C28H24ClF2N3O5 — CID 67972514

IUPACethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C28H24ClF2N3O5/c1-2-38-28(37)25(35)16-34(15-17-7-9-18(10-8-17)21-13-19(29)11-12-23(21)31)32-27(36)26-14-24(33-39-26)20-5-3-4-6-22(20)30/h3-14,25,35H,2,15-16H2,1H3,(H,32,36)/t25-/m1/s1
InChIKeyXVPRQOLRJUJEFC-RUZDIDTESA-N
MW555.97 g/mol
LogP5.01
Rot. Bonds10

About ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate

ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate (PubChem CID 67972514) has the molecular formula C28H24ClF2N3O5 and a molecular weight of 555.97 g/mol. Its IUPAC name is ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate
PubChem CID67972514
Molecular FormulaC28H24ClF2N3O5
Molecular Weight555.97 g/mol
Exact Mass555.14
IUPAC Nameethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C28H24ClF2N3O5/c1-2-38-28(37)25(35)16-34(15-17-7-9-18(10-8-17)21-13-19(29)11-12-23(21)31)32-27(36)26-14-24(33-39-26)20-5-3-4-6-22(20)30/h3-14,25,35H,2,15-16H2,1H3,(H,32,36)/t25-/m1/s1
InChIKeyXVPRQOLRJUJEFC-RUZDIDTESA-N
XLogP5.01
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.97
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate (CID 67972514) is ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate is CCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(-c2ccccc2F)no1.
What is the InChIKey of ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?
The InChIKey is XVPRQOLRJUJEFC-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24ClF2N3O5/c1-2-38-28(37)25(35)16-34(15-17-7-9-18(10-8-17)21-13-19(29)11-12-23(21)31)32-27(36)26-14-24(33-39-26)20-5-3-4-6-22(20)30/h3-14,25,35H,2,15-16H2,1H3,(H,32,36)/t25-/m1/s1.
What are the key properties of ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?
ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate has a molecular weight of 555.97 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate is sourced from PubChem (CID 67972514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).