(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid

C23H23ClFN3O5 — CID 67972553

IUPAC(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESCCCc1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)on1
InChIInChI=1S/C23H23ClFN3O5/c1-2-3-17-11-21(33-27-17)22(30)26-28(13-20(29)23(31)32)12-14-4-6-15(7-5-14)18-10-16(24)8-9-19(18)25/h4-11,20,29H,2-3,12-13H2,1H3,(H,26,30)(H,31,32)/t20-/m1/s1
InChIKeyWULOXCJZNSCGSZ-HXUWFJFHSA-N
MW475.90 g/mol
LogP3.68
Rot. Bonds10

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

(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (PubChem CID 67972553) has the molecular formula C23H23ClFN3O5 and a molecular weight of 475.90 g/mol. Its IUPAC name is (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
PubChem CID67972553
Molecular FormulaC23H23ClFN3O5
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC Name(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESCCCc1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)on1
InChIInChI=1S/C23H23ClFN3O5/c1-2-3-17-11-21(33-27-17)22(30)26-28(13-20(29)23(31)32)12-14-4-6-15(7-5-14)18-10-16(24)8-9-19(18)25/h4-11,20,29H,2-3,12-13H2,1H3,(H,26,30)(H,31,32)/t20-/m1/s1
InChIKeyWULOXCJZNSCGSZ-HXUWFJFHSA-N
XLogP3.68
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (CID 67972553) is (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is CCCc1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)on1.
What is the InChIKey of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The InChIKey is WULOXCJZNSCGSZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClFN3O5/c1-2-3-17-11-21(33-27-17)22(30)26-28(13-20(29)23(31)32)12-14-4-6-15(7-5-14)18-10-16(24)8-9-19(18)25/h4-11,20,29H,2-3,12-13H2,1H3,(H,26,30)(H,31,32)/t20-/m1/s1.
What are the key properties of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid has a molecular weight of 475.90 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-propyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67972553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).