3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid

C19H29NO5 — CID 119196415

IUPAC3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)CC(C)OCCC(=O)Nc1cc(C(=O)O)ccc1OC(C)C
InChIInChI=1S/C19H29NO5/c1-12(2)10-14(5)24-9-8-18(21)20-16-11-15(19(22)23)6-7-17(16)25-13(3)4/h6-7,11-14H,8-10H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyRIQHRJZEECKQAM-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.95
Rot. Bonds10

About 3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid

3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196415) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid
PubChem CID119196415
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)CC(C)OCCC(=O)Nc1cc(C(=O)O)ccc1OC(C)C
InChIInChI=1S/C19H29NO5/c1-12(2)10-14(5)24-9-8-18(21)20-16-11-15(19(22)23)6-7-17(16)25-13(3)4/h6-7,11-14H,8-10H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyRIQHRJZEECKQAM-UHFFFAOYSA-N
XLogP3.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196561
3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686170
3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196463
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196580
3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196492
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686173
3-[[2-(4-methylphenoxy)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196498
3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196386
2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid
CID 119240293
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196374
3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196515
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196260

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid (CID 119196415) is 3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid is CC(C)CC(C)OCCC(=O)Nc1cc(C(=O)O)ccc1OC(C)C.
What is the InChIKey of 3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid?
The InChIKey is RIQHRJZEECKQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-12(2)10-14(5)24-9-8-18(21)20-16-11-15(19(22)23)6-7-17(16)25-13(3)4/h6-7,11-14H,8-10H2,1-5H3,(H,20,21)(H,22,23).
What are the key properties of 3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid?
3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid has a molecular weight of 351.44 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).