4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid

C17H23NO4 — CID 120543239

IUPAC4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)(C(=O)NCC1(C(=O)O)CCOCC1)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-16(2,13-6-4-3-5-7-13)14(19)18-12-17(15(20)21)8-10-22-11-9-17/h3-7H,8-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUDBDWXVCGVGGLD-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.96
Rot. Bonds5

About 4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120543239) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120543239
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)(C(=O)NCC1(C(=O)O)CCOCC1)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-16(2,13-6-4-3-5-7-13)14(19)18-12-17(15(20)21)8-10-22-11-9-17/h3-7H,8-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUDBDWXVCGVGGLD-UHFFFAOYSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
4-[[[methyl(phenyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440277
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541739
4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439956
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
CID 90604589
2-methyl-N-[(2-methylpyrrolidin-2-yl)methyl]-2-phenylpropanamide
CID 114761846
N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methyl-2-phenylpropanamide
CID 114760630
4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 122108588
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543228

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid (CID 120543239) is 4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid is CC(C)(C(=O)NCC1(C(=O)O)CCOCC1)c1ccccc1.
What is the InChIKey of 4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is UDBDWXVCGVGGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2,13-6-4-3-5-7-13)14(19)18-12-17(15(20)21)8-10-22-11-9-17/h3-7H,8-12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).