2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C14H18FNO4 — CID 53445012

IUPAC2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(N)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)10(12(17)18)11(16)8-4-6-9(15)7-5-8/h4-7,10-11H,16H2,1-3H3,(H,17,18)
InChIKeyCKFBRKPEHTYRCM-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.87
Rot. Bonds4

About 2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 53445012) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID53445012
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(N)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)10(12(17)18)11(16)8-4-6-9(15)7-5-8/h4-7,10-11H,16H2,1-3H3,(H,17,18)
InChIKeyCKFBRKPEHTYRCM-UHFFFAOYSA-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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Related Compounds

(3S)-3-amino-3-phenylpropanoic acid
CID 686704
DL-beta-Phenylalanine
CID 69189
3-Amino-3-(4-fluorophenyl)propanoic acid
CID 579885
3-Amino-3-(4-methylphenyl)propanoic acid
CID 2733680
(3R)-3-amino-3-phenylpropanoic acid
CID 686703
Ethyl 3-amino-3-(4-fluorophenyl)propanoate hydrochloride
CID 16495255
Tert-butyl 3-amino-3-phenylpropanoate
CID 14557402
3-Amino-3-(4-fluorophenyl)propanoic acid hydrochloride
CID 2868567
beta-Amino-4-ethylbenzenepropanoic acid
CID 584129
(R)-3-Amino-3-(4-fluorophenyl)-propionic acid
CID 729227
(3S)-3-Amino-3-(4-fluorophenyl)propanoic acid
CID 729228
(s)-3-(p-Methylphenyl)-beta-alanine
CID 737976

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 53445012) is 2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(C(=O)O)C(N)c1ccc(F)cc1.
What is the InChIKey of 2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is CKFBRKPEHTYRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)10(12(17)18)11(16)8-4-6-9(15)7-5-8/h4-7,10-11H,16H2,1-3H3,(H,17,18).
What are the key properties of 2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-[amino-(4-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 2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 53445012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).