3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid

C20H20ClF2NO5 — CID 122623325

IUPAC3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid
SMILESO=C(O)CCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccc(F)cc1F
InChIInChI=1S/C20H20ClF2NO5/c21-13-3-1-12(2-4-13)9-16(15-6-5-14(22)10-17(15)23)18(11-19(25)24-28)29-8-7-20(26)27/h1-6,10,16,18,28H,7-9,11H2,(H,24,25)(H,26,27)/t16-,18-/m1/s1
InChIKeyVNSXDAWZWZGGAT-SJLPKXTDSA-N
MW427.83 g/mol
LogP3.70
Rot. Bonds10

About 3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid

3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid (PubChem CID 122623325) has the molecular formula C20H20ClF2NO5 and a molecular weight of 427.83 g/mol. Its IUPAC name is 3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid
PubChem CID122623325
Molecular FormulaC20H20ClF2NO5
Molecular Weight427.83 g/mol
Exact Mass427.10
IUPAC Name3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid
SMILESO=C(O)CCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccc(F)cc1F
InChIInChI=1S/C20H20ClF2NO5/c21-13-3-1-12(2-4-13)9-16(15-6-5-14(22)10-17(15)23)18(11-19(25)24-28)29-8-7-20(26)27/h1-6,10,16,18,28H,7-9,11H2,(H,24,25)(H,26,27)/t16-,18-/m1/s1
InChIKeyVNSXDAWZWZGGAT-SJLPKXTDSA-N
XLogP3.70
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.83
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid?
The IUPAC name of 3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid (CID 122623325) is 3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid.
What is the SMILES notation for 3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid?
The canonical SMILES for 3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid is O=C(O)CCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccc(F)cc1F.
What is the InChIKey of 3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid?
The InChIKey is VNSXDAWZWZGGAT-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H20ClF2NO5/c21-13-3-1-12(2-4-13)9-16(15-6-5-14(22)10-17(15)23)18(11-19(25)24-28)29-8-7-20(26)27/h1-6,10,16,18,28H,7-9,11H2,(H,24,25)(H,26,27)/t16-,18-/m1/s1.
What are the key properties of 3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid?
3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid has a molecular weight of 427.83 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid is sourced from PubChem (CID 122623325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).