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

C13H16FNO4 — CID 138393513

IUPAC(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C13H16FNO4/c1-12(2,3)19-11(18)13(15,10(16)17)8-5-4-6-9(14)7-8/h4-7H,15H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyNFQRQSVOVPAJFK-CYBMUJFWSA-N
MW269.27 g/mol
LogP1.41
Rot. Bonds3

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

(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 138393513) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is (2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID138393513
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C13H16FNO4/c1-12(2,3)19-11(18)13(15,10(16)17)8-5-4-6-9(14)7-8/h4-7H,15H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyNFQRQSVOVPAJFK-CYBMUJFWSA-N
XLogP1.41
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.41
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

2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-naphthalen-2-yl-3-oxopropanoic acid
CID 57348993
2-bromo-2-(3-fluorophenyl)propanoic acid
CID 67757500
(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 97304467
methyl 2-amino-3-(3-fluorophenyl)-2,3-dimethylbutanoate
CID 115043081
2-(3-fluorophenyl)-2-phenylpropanoic acid
CID 18931684
(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid
CID 95298191
2-amino-2-(3-fluorophenyl)-2-phenylacetic acid;hydrochloride
CID 174636753
methyl 2-(3-fluorophenyl)-2-hydrazinylpropanoate
CID 146310495
(2S)-2-(3-fluorophenyl)-2-(methylamino)propanoic acid
CID 93279972
2-(4-acetamidophenyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 68620555

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 138393513) is (2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@](N)(C(=O)O)c1cccc(F)c1.
What is the InChIKey of (2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is NFQRQSVOVPAJFK-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-12(2,3)19-11(18)13(15,10(16)17)8-5-4-6-9(14)7-8/h4-7H,15H2,1-3H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 138393513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).