(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid

C27H22ClFN2O5 — CID 86705154

IUPAC(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C27H22ClFN2O5/c28-19-5-3-4-18(13-19)17-10-8-16(9-11-17)12-20(14-24(32)27(34)35)30-26(33)25-15-23(31-36-25)21-6-1-2-7-22(21)29/h1-11,13,15,20,24,32H,12,14H2,(H,30,33)(H,34,35)/t20-,24-/m1/s1
InChIKeySNHCAFLFEWRQHX-HYBUGGRVSA-N
MW508.93 g/mol
LogP4.98
Rot. Bonds9

About (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid (PubChem CID 86705154) has the molecular formula C27H22ClFN2O5 and a molecular weight of 508.93 g/mol. Its IUPAC name is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid
PubChem CID86705154
Molecular FormulaC27H22ClFN2O5
Molecular Weight508.93 g/mol
Exact Mass508.12
IUPAC Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C27H22ClFN2O5/c28-19-5-3-4-18(13-19)17-10-8-16(9-11-17)12-20(14-24(32)27(34)35)30-26(33)25-15-23(31-36-25)21-6-1-2-7-22(21)29/h1-11,13,15,20,24,32H,12,14H2,(H,30,33)(H,34,35)/t20-,24-/m1/s1
InChIKeySNHCAFLFEWRQHX-HYBUGGRVSA-N
XLogP4.98
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid?
The IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid (CID 86705154) is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid.
What is the SMILES notation for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid?
The canonical SMILES for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid is O=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2F)no1.
What is the InChIKey of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid?
The InChIKey is SNHCAFLFEWRQHX-HYBUGGRVSA-N. The full InChI is InChI=1S/C27H22ClFN2O5/c28-19-5-3-4-18(13-19)17-10-8-16(9-11-17)12-20(14-24(32)27(34)35)30-26(33)25-15-23(31-36-25)21-6-1-2-7-22(21)29/h1-11,13,15,20,24,32H,12,14H2,(H,30,33)(H,34,35)/t20-,24-/m1/s1.
What are the key properties of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid?
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid has a molecular weight of 508.93 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid is sourced from PubChem (CID 86705154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).