2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

C17H25NO4 — CID 119243018

IUPAC2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCCCCOCC(=O)NCC(Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-3-4-8-22-12-16(19)18-11-15(17(20)21)10-14-7-5-6-13(2)9-14/h5-7,9,15H,3-4,8,10-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMJUYURHCEYXHNA-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.17
Rot. Bonds10

About 2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243018) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243018
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCCCCOCC(=O)NCC(Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-3-4-8-22-12-16(19)18-11-15(17(20)21)10-14-7-5-6-13(2)9-14/h5-7,9,15H,3-4,8,10-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMJUYURHCEYXHNA-UHFFFAOYSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)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

2-[(3-methylphenyl)methyl]-3-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119243143
2-benzyl-3-[(2-butoxyacetyl)amino]propanoic acid
CID 119233668
2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243030
2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
CID 119243175
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid
CID 65180769
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243234
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243018) is 2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is CCCCOCC(=O)NCC(Cc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is MJUYURHCEYXHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-4-8-22-12-16(19)18-11-15(17(20)21)10-14-7-5-6-13(2)9-14/h5-7,9,15H,3-4,8,10-12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).