3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid

C16H21NO4 — CID 82324599

IUPAC3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCc1ccccc1C(=O)N(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C16H21NO4/c1-12-5-2-3-7-14(12)16(20)17(9-8-15(18)19)11-13-6-4-10-21-13/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,18,19)
InChIKeyKYMKBSPAUNQKGL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.09
Rot. Bonds6

About 3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid

3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 82324599) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID82324599
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCc1ccccc1C(=O)N(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C16H21NO4/c1-12-5-2-3-7-14(12)16(20)17(9-8-15(18)19)11-13-6-4-10-21-13/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,18,19)
InChIKeyKYMKBSPAUNQKGL-UHFFFAOYSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,5-dimethylfuran-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 4104784
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697276
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608
3-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124693343
3-[(2,7-dimethylquinoline-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124699136
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154089
3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153935
3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209792
3-[(1-ethylindole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209754

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid (CID 82324599) is 3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid is Cc1ccccc1C(=O)N(CCC(=O)O)CC1CCCO1.
What is the InChIKey of 3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is KYMKBSPAUNQKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-5-2-3-7-14(12)16(20)17(9-8-15(18)19)11-13-6-4-10-21-13/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,18,19).
What are the key properties of 3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82324599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).