(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C13H16FNO4 — CID 2734497

IUPAC(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyIEQBOUSLFRLKKX-JTQLQIEISA-N
MW269.27 g/mol
LogP2.48
Rot. Bonds3

About (2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 2734497) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID2734497
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyIEQBOUSLFRLKKX-JTQLQIEISA-N
XLogP2.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dapt
CID 5311272
2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
N-Acetyl-4-fluorophenylalanine
CID 2733295
N-Acetyl-2-fluoro-3-phenyl-DL-alanine
CID 99935
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
CID 7016461
N-Acetyl-DL-phenylglycine
CID 85935
(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid
CID 2755953
(2S)-2-((ethoxycarbonyl)amino)-3-phenylpropanoic acid
CID 2817957
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 11010409
(2R)-2-(4-fluorophenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid
CID 132274394
2-Acetamido-3-(3-fluorophenyl)propanoic acid
CID 321141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 2734497) is (2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is IEQBOUSLFRLKKX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 269.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 2734497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).