2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid

C12H14ClNO5 — CID 65065887

IUPAC2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)CC(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO5/c1-19-10-3-2-8(4-9(10)13)5-14(6-11(15)16)7-12(17)18/h2-4H,5-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyZKKWRGNBLOUXQX-UHFFFAOYSA-N
MW287.70 g/mol
LogP1.32
Rot. Bonds7

About 2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid

2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid (PubChem CID 65065887) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
PubChem CID65065887
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)CC(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO5/c1-19-10-3-2-8(4-9(10)13)5-14(6-11(15)16)7-12(17)18/h2-4H,5-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyZKKWRGNBLOUXQX-UHFFFAOYSA-N
XLogP1.32
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]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-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
N'-benzyl-N'-[(3-chloro-4-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 20766140
N-[(3-chloro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140765
3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
CID 115192735
1-(3-chloro-4-methoxyphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263145
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
CID 61012005
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 82131783
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 112509599
2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 79275467
1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one
CID 58139123
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid (CID 65065887) is 2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid is COc1ccc(CN(CC(=O)O)CC(=O)O)cc1Cl.
What is the InChIKey of 2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid?
The InChIKey is ZKKWRGNBLOUXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-19-10-3-2-8(4-9(10)13)5-14(6-11(15)16)7-12(17)18/h2-4H,5-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid?
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid has a molecular weight of 287.70 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 65065887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).