3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid

C17H23NO4 — CID 136556238

IUPAC3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid
SMILESCC(C)(C(=O)NCc1cccc(C(=O)O)c1)C1CCCCO1
InChIInChI=1S/C17H23NO4/c1-17(2,14-8-3-4-9-22-14)16(21)18-11-12-6-5-7-13(10-12)15(19)20/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDTUNFJRPLJEECB-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.60
Rot. Bonds5

About 3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid

3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid (PubChem CID 136556238) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid
PubChem CID136556238
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid
SMILESCC(C)(C(=O)NCc1cccc(C(=O)O)c1)C1CCCCO1
InChIInChI=1S/C17H23NO4/c1-17(2,14-8-3-4-9-22-14)16(21)18-11-12-6-5-7-13(10-12)15(19)20/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDTUNFJRPLJEECB-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
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3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid
CID 122033239
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979
2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid
CID 164633352
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
3-[(piperidine-2-carbonylamino)methyl]benzoic acid
CID 61161692
3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
CID 63795107
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[(propanoylamino)methyl]benzoic acid
CID 20745849

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid (CID 136556238) is 3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid is CC(C)(C(=O)NCc1cccc(C(=O)O)c1)C1CCCCO1.
What is the InChIKey of 3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid?
The InChIKey is DTUNFJRPLJEECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,14-8-3-4-9-22-14)16(21)18-11-12-6-5-7-13(10-12)15(19)20/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid?
3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 136556238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).