3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid

C16H21NO5 — CID 119219567

IUPAC3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid
SMILESCC(OCC1CCCCO1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H21NO5/c1-11(22-10-14-7-2-3-8-21-14)15(18)17-13-6-4-5-12(9-13)16(19)20/h4-6,9,11,14H,2-3,7-8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyCCRGTKANMXMWAZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.30
Rot. Bonds6

About 3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid

3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid (PubChem CID 119219567) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid
PubChem CID119219567
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid
SMILESCC(OCC1CCCCO1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H21NO5/c1-11(22-10-14-7-2-3-8-21-14)15(18)17-13-6-4-5-12(9-13)16(19)20/h4-6,9,11,14H,2-3,7-8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyCCRGTKANMXMWAZ-UHFFFAOYSA-N
XLogP2.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2R)-2-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]benzoic acid
CID 97233672
N-[3-(tert-butylsulfamoyl)phenyl]-2-(oxolan-2-ylmethoxy)propanamide
CID 48849651
N-(4-acetylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
CID 48845435
N-(3-chloro-4-piperidin-1-ylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
CID 48861457
N-methyl-4-[[(2S)-2-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]benzamide
CID 95247449
N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide
CID 49263668
(2R)-N-[2-(azepan-1-yl)phenyl]-2-[[(2S)-oxan-2-yl]methoxy]propanamide
CID 97003852
(2R)-N-(benzenesulfonyl)-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 95272601
N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
CID 43097898
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-N-(3-phenyl-2-pyridinyl)propanamide
CID 124615556
N-(5-amino-2-fluorophenyl)-2-(oxan-2-ylmethoxy)propanamide
CID 18070263
(2S)-2-[[(2S)-oxan-2-yl]methoxy]-N-(2-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 95273188

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid?
The IUPAC name of 3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid (CID 119219567) is 3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid?
The canonical SMILES for 3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid is CC(OCC1CCCCO1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid?
The InChIKey is CCRGTKANMXMWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(22-10-14-7-2-3-8-21-14)15(18)17-13-6-4-5-12(9-13)16(19)20/h4-6,9,11,14H,2-3,7-8,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid?
3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid is sourced from PubChem (CID 119219567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).