(2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C14H18FNO4 — CID 57367699

IUPAC(2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)O)C(N)c1ccccc1F
InChIInChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)10(12(17)18)11(16)8-6-4-5-7-9(8)15/h4-7,10-11H,16H2,1-3H3,(H,17,18)/t10-,11?/m1/s1
InChIKeyNQWXFRYAEUDBPI-NFJWQWPMSA-N
MW283.30 g/mol
LogP1.87
Rot. Bonds4

About (2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 57367699) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is (2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID57367699
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name(2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)O)C(N)c1ccccc1F
InChIInChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)10(12(17)18)11(16)8-6-4-5-7-9(8)15/h4-7,10-11H,16H2,1-3H3,(H,17,18)/t10-,11?/m1/s1
InChIKeyNQWXFRYAEUDBPI-NFJWQWPMSA-N
XLogP1.87
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 57367699) is (2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@@H](C(=O)O)C(N)c1ccccc1F.
What is the InChIKey of (2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is NQWXFRYAEUDBPI-NFJWQWPMSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)10(12(17)18)11(16)8-6-4-5-7-9(8)15/h4-7,10-11H,16H2,1-3H3,(H,17,18)/t10-,11?/m1/s1.
What are the key properties of (2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 57367699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).