(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid

C17H20FN3O4 — CID 164527264

IUPAC(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESCC(C)(C)c1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C17H20FN3O4/c1-17(2,3)14-12(7-21-25-14)9-4-10(6-11(18)5-9)15(22)20-8-13(19)16(23)24/h4-7,13H,8,19H2,1-3H3,(H,20,22)(H,23,24)/t13-/m1/s1
InChIKeyAFUJYUYPYRBWND-CYBMUJFWSA-N
MW349.36 g/mol
LogP1.92
Rot. Bonds5

About (2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid

(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid (PubChem CID 164527264) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is (2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
PubChem CID164527264
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESCC(C)(C)c1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C17H20FN3O4/c1-17(2,3)14-12(7-21-25-14)9-4-10(6-11(18)5-9)15(22)20-8-13(19)16(23)24/h4-7,13H,8,19H2,1-3H3,(H,20,22)(H,23,24)/t13-/m1/s1
InChIKeyAFUJYUYPYRBWND-CYBMUJFWSA-N
XLogP1.92
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid (CID 164527264) is (2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid is CC(C)(C)c1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1.
What is the InChIKey of (2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid?
The InChIKey is AFUJYUYPYRBWND-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-17(2,3)14-12(7-21-25-14)9-4-10(6-11(18)5-9)15(22)20-8-13(19)16(23)24/h4-7,13H,8,19H2,1-3H3,(H,20,22)(H,23,24)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid?
(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid has a molecular weight of 349.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 164527264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).