(2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid

C21H18F3N3O6 — CID 67973006

IUPAC(2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid
SMILESO=C(NN(Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C[C@@H](O)C(=O)O)c1cc(=O)[nH]o1
InChIInChI=1S/C21H18F3N3O6/c22-21(23,24)15-3-1-2-14(8-15)13-6-4-12(5-7-13)10-27(11-16(28)20(31)32)25-19(30)17-9-18(29)26-33-17/h1-9,16,28H,10-11H2,(H,25,30)(H,26,29)(H,31,32)/t16-/m1/s1
InChIKeySTZGCOOMPGVTNF-MRXNPFEDSA-N
MW465.38 g/mol
LogP2.25
Rot. Bonds8

About (2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid

(2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid (PubChem CID 67973006) has the molecular formula C21H18F3N3O6 and a molecular weight of 465.38 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid
PubChem CID67973006
Molecular FormulaC21H18F3N3O6
Molecular Weight465.38 g/mol
Exact Mass465.11
IUPAC Name(2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid
SMILESO=C(NN(Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C[C@@H](O)C(=O)O)c1cc(=O)[nH]o1
InChIInChI=1S/C21H18F3N3O6/c22-21(23,24)15-3-1-2-14(8-15)13-6-4-12(5-7-13)10-27(11-16(28)20(31)32)25-19(30)17-9-18(29)26-33-17/h1-9,16,28H,10-11H2,(H,25,30)(H,26,29)(H,31,32)/t16-/m1/s1
InChIKeySTZGCOOMPGVTNF-MRXNPFEDSA-N
XLogP2.25
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 52.25
H-Bond Donors ≤ 54
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)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of (2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid (CID 67973006) is (2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid is O=C(NN(Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C[C@@H](O)C(=O)O)c1cc(=O)[nH]o1.
What is the InChIKey of (2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid?
The InChIKey is STZGCOOMPGVTNF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18F3N3O6/c22-21(23,24)15-3-1-2-14(8-15)13-6-4-12(5-7-13)10-27(11-16(28)20(31)32)25-19(30)17-9-18(29)26-33-17/h1-9,16,28H,10-11H2,(H,25,30)(H,26,29)(H,31,32)/t16-/m1/s1.
What are the key properties of (2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid?
(2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid has a molecular weight of 465.38 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 67973006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).