2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid

C16H20FNO6 — CID 166325148

IUPAC2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid
SMILESCC(C)OCc1cc(C(=O)NCC(C)(C(=O)O)C(=O)O)ccc1F
InChIInChI=1S/C16H20FNO6/c1-9(2)24-7-11-6-10(4-5-12(11)17)13(19)18-8-16(3,14(20)21)15(22)23/h4-6,9H,7-8H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyVLIBHDRPLSNUTB-UHFFFAOYSA-N
MW341.34 g/mol
LogP1.66
Rot. Bonds8

About 2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid

2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid (PubChem CID 166325148) has the molecular formula C16H20FNO6 and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid
PubChem CID166325148
Molecular FormulaC16H20FNO6
Molecular Weight341.34 g/mol
Exact Mass341.13
IUPAC Name2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid
SMILESCC(C)OCc1cc(C(=O)NCC(C)(C(=O)O)C(=O)O)ccc1F
InChIInChI=1S/C16H20FNO6/c1-9(2)24-7-11-6-10(4-5-12(11)17)13(19)18-8-16(3,14(20)21)15(22)23/h4-6,9H,7-8H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyVLIBHDRPLSNUTB-UHFFFAOYSA-N
XLogP1.66
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide
CID 115364677
N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoro-3-(propan-2-yloxymethyl)benzamide
CID 91643878
3-[(3-fluoro-4-methoxybenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172564
1,4-difluoro-2-(propan-2-yloxymethyl)benzene
CID 58479340
3-[(4-chloro-3-fluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 107997969
4-fluoro-3-(octan-2-yloxymethyl)benzohydrazide
CID 107458142
3,4-difluoro-N-[(2S)-2-hydroxy-2-phenylpropyl]benzamide
CID 95367981
3-[(3,5-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172560
2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
CID 81369137
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249605
3-amino-N-(2,3-dimethylbutyl)-4-fluorobenzamide
CID 64568397

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid (CID 166325148) is 2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid is CC(C)OCc1cc(C(=O)NCC(C)(C(=O)O)C(=O)O)ccc1F.
What is the InChIKey of 2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid?
The InChIKey is VLIBHDRPLSNUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO6/c1-9(2)24-7-11-6-10(4-5-12(11)17)13(19)18-8-16(3,14(20)21)15(22)23/h4-6,9H,7-8H2,1-3H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid?
2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid has a molecular weight of 341.34 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-fluoro-3-(propan-2-yloxymethyl)benzoyl]amino]methyl]-2-methylpropanedioic acid is sourced from PubChem (CID 166325148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).