2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid

C13H15NO3 — CID 79274704

IUPAC2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccccc1OC
InChIInChI=1S/C13H15NO3/c1-3-8-14(10-13(15)16)9-11-6-4-5-7-12(11)17-2/h1,4-7H,8-10H2,2H3,(H,15,16)
InChIKeyBKSUVYBLJSLVQM-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.22
Rot. Bonds6

About 2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid

2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 79274704) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
PubChem CID79274704
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccccc1OC
InChIInChI=1S/C13H15NO3/c1-3-8-14(10-13(15)16)9-11-6-4-5-7-12(11)17-2/h1,4-7H,8-10H2,2H3,(H,15,16)
InChIKeyBKSUVYBLJSLVQM-UHFFFAOYSA-N
XLogP1.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic 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-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 104819003
2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284197
2-[acetyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 82044282
2-[(2-anilino-2-oxoethyl)-[(2-methoxyphenyl)methyl]amino]-N-phenylacetamide
CID 4260439
3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62232246
2-[butan-2-yl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 60833584
2-[prop-2-ynyl(quinolin-4-ylmethyl)amino]acetic acid
CID 79284539
2-[1-benzothiophen-3-ylmethyl(prop-2-ynyl)amino]acetic acid
CID 79284223
methyl 2-[benzyl(prop-2-ynyl)amino]acetate
CID 87487327
2-[carboxymethyl-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 63644790
2-[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39366056

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid (CID 79274704) is 2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1ccccc1OC.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is BKSUVYBLJSLVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-8-14(10-13(15)16)9-11-6-4-5-7-12(11)17-2/h1,4-7H,8-10H2,2H3,(H,15,16).
What are the key properties of 2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid?
2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 233.27 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).