3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid

C16H21NO4 — CID 60839543

IUPAC3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
SMILESCOc1ccc(C(C)=O)cc1CN(CCC(=O)O)C1CC1
InChIInChI=1S/C16H21NO4/c1-11(18)12-3-6-15(21-2)13(9-12)10-17(14-4-5-14)8-7-16(19)20/h3,6,9,14H,4-5,7-8,10H2,1-2H3,(H,19,20)
InChIKeyNOYHIWFKFIDZGT-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.34
Rot. Bonds8

About 3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid

3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid (PubChem CID 60839543) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
PubChem CID60839543
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
SMILESCOc1ccc(C(C)=O)cc1CN(CCC(=O)O)C1CC1
InChIInChI=1S/C16H21NO4/c1-11(18)12-3-6-15(21-2)13(9-12)10-17(14-4-5-14)8-7-16(19)20/h3,6,9,14H,4-5,7-8,10H2,1-2H3,(H,19,20)
InChIKeyNOYHIWFKFIDZGT-UHFFFAOYSA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]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-[(5-chloro-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 54925840
1-[3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 60911414
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]-4-methoxyphenyl]ethanone
CID 63299582
3-[cyclopropyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65054438
1-[4-methoxy-3-[[methyl(piperidin-4-yl)amino]methyl]phenyl]ethanone
CID 43607598
1-[4-methoxy-3-[[methyl(oxan-4-yl)amino]methyl]phenyl]ethanone
CID 43789493
3-[cyclopropyl-[(2-ethylphenyl)methyl]amino]propanoic acid
CID 65054443
2-(5-acetyl-2-methoxyphenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 39966518
1-[3-[[3-hydroxybutyl(methyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 115665994
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 134013712

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid (CID 60839543) is 3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid is COc1ccc(C(C)=O)cc1CN(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid?
The InChIKey is NOYHIWFKFIDZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(18)12-3-6-15(21-2)13(9-12)10-17(14-4-5-14)8-7-16(19)20/h3,6,9,14H,4-5,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid?
3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 60839543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).