(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid

C16H18FN3O4 — CID 164527464

IUPAC(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid
SMILESCC(C)c1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C16H18FN3O4/c1-8(2)14-12(6-20-24-14)9-3-10(5-11(17)4-9)15(21)19-7-13(18)16(22)23/h3-6,8,13H,7,18H2,1-2H3,(H,19,21)(H,22,23)/t13-/m1/s1
InChIKeyKAUICBYYEQGRGI-CYBMUJFWSA-N
MW335.34 g/mol
LogP1.75
Rot. Bonds6

About (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid

(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid (PubChem CID 164527464) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid
PubChem CID164527464
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid
SMILESCC(C)c1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C16H18FN3O4/c1-8(2)14-12(6-20-24-14)9-3-10(5-11(17)4-9)15(21)19-7-13(18)16(22)23/h3-6,8,13H,7,18H2,1-2H3,(H,19,21)(H,22,23)/t13-/m1/s1
InChIKeyKAUICBYYEQGRGI-CYBMUJFWSA-N
XLogP1.75
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.75
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-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid (CID 164527464) is (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid is CC(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-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid?
The InChIKey is KAUICBYYEQGRGI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-8(2)14-12(6-20-24-14)9-3-10(5-11(17)4-9)15(21)19-7-13(18)16(22)23/h3-6,8,13H,7,18H2,1-2H3,(H,19,21)(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid?
(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid has a molecular weight of 335.34 g/mol, XLogP of 1.75, 6 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-fluoro-5-(5-propan-2-yl-1,2-oxazol-4-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 164527464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).