2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid

C11H14N2O4 — CID 21460485

IUPAC2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid
SMILESNc1cccc(CN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C11H14N2O4/c12-9-3-1-2-8(4-9)5-13(6-10(14)15)7-11(16)17/h1-4H,5-7,12H2,(H,14,15)(H,16,17)
InChIKeyIPWMIFTXJLNWOB-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.24
Rot. Bonds6

About 2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid

2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid (PubChem CID 21460485) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid
PubChem CID21460485
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid
SMILESNc1cccc(CN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C11H14N2O4/c12-9-3-1-2-8(4-9)5-13(6-10(14)15)7-11(16)17/h1-4H,5-7,12H2,(H,14,15)(H,16,17)
InChIKeyIPWMIFTXJLNWOB-UHFFFAOYSA-N
XLogP0.24
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide
CID 43384175
2-[carboxymethyl-[(3-ethenylphenyl)methyl]amino]acetic acid
CID 11979845
2-[(3-aminophenyl)methyl-[2-(diethylamino)-2-oxoethyl]amino]acetamide
CID 43461228
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714
3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol
CID 89159576
N-[(3-aminophenyl)methyl]-N-methylacetamide
CID 28819680
2-[(3-aminophenyl)methyl-octylamino]acetamide
CID 43461268
2-[(3-aminophenyl)methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 43461225
2-[(3-aminophenyl)methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 43461235
2-[propyl-[(3-propylphenyl)methyl]amino]acetic acid
CID 122040180
2-[(3-aminophenyl)methyl-(2-propoxyethyl)amino]acetamide
CID 106453572
2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide
CID 43459726

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid (CID 21460485) is 2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid is Nc1cccc(CN(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is IPWMIFTXJLNWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c12-9-3-1-2-8(4-9)5-13(6-10(14)15)7-11(16)17/h1-4H,5-7,12H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid?
2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 238.24 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 21460485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).