4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid

C16H21NO4 — CID 119219419

IUPAC4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCC1CCC(C)O1
InChIInChI=1S/C16H21NO4/c1-10-3-5-12(16(19)20)9-14(10)17-15(18)8-7-13-6-4-11(2)21-13/h3,5,9,11,13H,4,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRYEHZWCZUUHWFY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.98
Rot. Bonds5

About 4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid

4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid (PubChem CID 119219419) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid
PubChem CID119219419
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCC1CCC(C)O1
InChIInChI=1S/C16H21NO4/c1-10-3-5-12(16(19)20)9-14(10)17-15(18)8-7-13-6-4-11(2)21-13/h3,5,9,11,13H,4,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRYEHZWCZUUHWFY-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
CID 60867475
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-[(2R,5S)-5-methyloxolan-2-yl]propanamide
CID 97218604
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 91646228
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
1-[4-[3-(5-methyloxolan-2-yl)propanoylamino]benzoyl]piperidine-4-carboxylic acid
CID 119250602
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184
4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 107264659
4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83144754
N-(5-bromo-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63940200
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(5-methyloxolan-2-yl)propanamide
CID 71925845

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid (CID 119219419) is 4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CCC1CCC(C)O1.
What is the InChIKey of 4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid?
The InChIKey is RYEHZWCZUUHWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-3-5-12(16(19)20)9-14(10)17-15(18)8-7-13-6-4-11(2)21-13/h3,5,9,11,13H,4,6-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid?
4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 119219419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).