3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid

C17H23NO5 — CID 119196386

IUPAC3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)CC1CCOCC1
InChIInChI=1S/C17H23NO5/c1-11(2)23-15-4-3-13(17(20)21)10-14(15)18-16(19)9-12-5-7-22-8-6-12/h3-4,10-12H,5-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDSSOBHGBRGHTBR-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.93
Rot. Bonds6

About 3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid

3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196386) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
PubChem CID119196386
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)CC1CCOCC1
InChIInChI=1S/C17H23NO5/c1-11(2)23-15-4-3-13(17(20)21)10-14(15)18-16(19)9-12-5-7-22-8-6-12/h3-4,10-12H,5-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDSSOBHGBRGHTBR-UHFFFAOYSA-N
XLogP2.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid with MolForge

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Related Compounds

3-[[(2R)-2-(oxan-4-yl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 129469789
3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196283
2-cyclopentyl-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide
CID 4798720
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196374
3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196561
4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
CID 122107361
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686173
3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196463
3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196415
3-[[2-(4-methylphenoxy)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196498
3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196435
3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid
CID 119196264

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid (CID 119196386) is 3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)CC1CCOCC1.
What is the InChIKey of 3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is DSSOBHGBRGHTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11(2)23-15-4-3-13(17(20)21)10-14(15)18-16(19)9-12-5-7-22-8-6-12/h3-4,10-12H,5-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).