4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid

C16H21NO4 — CID 115291472

IUPAC4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid
SMILESCc1ccccc1CCC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H21NO4/c1-12-4-2-3-5-13(12)6-7-14(18)17-16(15(19)20)8-10-21-11-9-16/h2-5H,6-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyFVEXIEJMGGLACZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.68
Rot. Bonds5

About 4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid

4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid (PubChem CID 115291472) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid
PubChem CID115291472
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid
SMILESCc1ccccc1CCC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H21NO4/c1-12-4-2-3-5-13(12)6-7-14(18)17-16(15(19)20)8-10-21-11-9-16/h2-5H,6-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyFVEXIEJMGGLACZ-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291777
N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide
CID 106300831
(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 129367837
4-[[2-(2-chlorophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291582
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid
CID 115292476
3-[[2-(2,6-dimethylphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688786
4-[[methyl-(2-methylphenyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293105
1-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid
CID 79756956
4-[(2,6-dimethylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292812
4-[(2-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 115291380
1-[3-(2-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158517
2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 75429127

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid (CID 115291472) is 4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid is Cc1ccccc1CCC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid?
The InChIKey is FVEXIEJMGGLACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-4-2-3-5-13(12)6-7-14(18)17-16(15(19)20)8-10-21-11-9-16/h2-5H,6-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid?
4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).