2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid

C15H20FNO5 — CID 107698235

IUPAC2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid
SMILESCCN(C(=O)OC(C)(C)C)C(C(=O)O)c1cc(F)ccc1O
InChIInChI=1S/C15H20FNO5/c1-5-17(14(21)22-15(2,3)4)12(13(19)20)10-8-9(16)6-7-11(10)18/h6-8,12,18H,5H2,1-4H3,(H,19,20)
InChIKeyYPICOAOOBWNCMT-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.91
Rot. Bonds4

About 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid

2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid (PubChem CID 107698235) has the molecular formula C15H20FNO5 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid
PubChem CID107698235
Molecular FormulaC15H20FNO5
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid
SMILESCCN(C(=O)OC(C)(C)C)C(C(=O)O)c1cc(F)ccc1O
InChIInChI=1S/C15H20FNO5/c1-5-17(14(21)22-15(2,3)4)12(13(19)20)10-8-9(16)6-7-11(10)18/h6-8,12,18H,5H2,1-4H3,(H,19,20)
InChIKeyYPICOAOOBWNCMT-UHFFFAOYSA-N
XLogP2.91
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl(ethyl)amino]-2-(2,5-difluorophenyl)acetic acid
CID 63701423
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid
CID 170896953
2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 103847225
tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate
CID 145296649
2-(ethylamino)-2-(5-fluoro-2-hydroxyphenyl)acetic acid
CID 107698104
2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 103696836
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
CID 159386555
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 104582926
2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-2-(4-methyl-3-pyridinyl)acetic acid
CID 103822521
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 175494241

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid?
The IUPAC name of 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid (CID 107698235) is 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid is CCN(C(=O)OC(C)(C)C)C(C(=O)O)c1cc(F)ccc1O.
What is the InChIKey of 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid?
The InChIKey is YPICOAOOBWNCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5/c1-5-17(14(21)22-15(2,3)4)12(13(19)20)10-8-9(16)6-7-11(10)18/h6-8,12,18H,5H2,1-4H3,(H,19,20).
What are the key properties of 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid?
2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid has a molecular weight of 313.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid is sourced from PubChem (CID 107698235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).