2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid

C12H16N2O4 — CID 54910960

IUPAC2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid
SMILESCOc1cccc(CNC(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-14(8-11(15)16)12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6H,7-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyVKBHLVSVCHDUAB-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.92
Rot. Bonds5

About 2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid

2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid (PubChem CID 54910960) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid
PubChem CID54910960
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid
SMILESCOc1cccc(CNC(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-14(8-11(15)16)12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6H,7-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyVKBHLVSVCHDUAB-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]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

1,1-dibenzyl-3-[(3-methoxyphenyl)methyl]urea
CID 108898350
3-[(3-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)urea
CID 86999385
3-[[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
CID 134006466
1-[(2-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-methylurea
CID 38148280
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084
3-[(3-methoxyphenyl)methyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 27517905
2-[cyclopropyl-[2-(3-methoxyphenyl)ethylcarbamoyl]amino]acetic acid
CID 103996280
N-[(3-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107023733
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
N-[2-(dimethylamino)ethyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 44996182
N'-[(3-methoxyphenyl)methyl]-N-methyloxamide
CID 2206408
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid (CID 54910960) is 2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid is COc1cccc(CNC(=O)N(C)CC(=O)O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid?
The InChIKey is VKBHLVSVCHDUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(8-11(15)16)12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6H,7-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid?
2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid is sourced from PubChem (CID 54910960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).