2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid

C13H17N3O5 — CID 63646129

IUPAC2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid
SMILESCNCc1cccc(NC(=O)N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C13H17N3O5/c1-14-6-9-3-2-4-10(5-9)15-13(21)16(7-11(17)18)8-12(19)20/h2-5,14H,6-8H2,1H3,(H,15,21)(H,17,18)(H,19,20)
InChIKeyJBZSOZBHUVCGIB-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.41
Rot. Bonds7

About 2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid

2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid (PubChem CID 63646129) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid
PubChem CID63646129
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid
SMILESCNCc1cccc(NC(=O)N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C13H17N3O5/c1-14-6-9-3-2-4-10(5-9)15-13(21)16(7-11(17)18)8-12(19)20/h2-5,14H,6-8H2,1H3,(H,15,21)(H,17,18)(H,19,20)
InChIKeyJBZSOZBHUVCGIB-UHFFFAOYSA-N
XLogP0.41
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid
CID 63645936
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 63645091
phenyl N-[3-(methylaminomethyl)phenyl]carbamate
CID 43602480
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
2-[(3-methylphenyl)carbamoyl-propylamino]acetic acid
CID 61008181
2,6-difluoro-N-[3-(methylaminomethyl)phenyl]benzamide
CID 43601976
N-[3-(methylaminomethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 62388896
2-methoxy-2-methyl-N-[3-(methylaminomethyl)phenyl]propanamide
CID 103021373
6-[[3-(methylaminomethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 61408010
4-ethyl-N-[3-(methylaminomethyl)phenyl]benzamide
CID 43601942
4-hydroxy-N-[3-(methylaminomethyl)phenyl]pentanamide
CID 79192534

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid (CID 63646129) is 2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid is CNCc1cccc(NC(=O)N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid?
The InChIKey is JBZSOZBHUVCGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-14-6-9-3-2-4-10(5-9)15-13(21)16(7-11(17)18)8-12(19)20/h2-5,14H,6-8H2,1H3,(H,15,21)(H,17,18)(H,19,20).
What are the key properties of 2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid?
2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid has a molecular weight of 295.30 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid is sourced from PubChem (CID 63646129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).