2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid

C12H14ClNO6 — CID 104667211

IUPAC2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O
InChIInChI=1S/C12H14ClNO6/c1-20-9-3-8(13)2-7(12(9)19)4-14(5-10(15)16)6-11(17)18/h2-3,19H,4-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyGPHDQJULOPMRGI-UHFFFAOYSA-N
MW303.70 g/mol
LogP1.03
Rot. Bonds7

About 2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid

2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid (PubChem CID 104667211) has the molecular formula C12H14ClNO6 and a molecular weight of 303.70 g/mol. Its IUPAC name is 2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
PubChem CID104667211
Molecular FormulaC12H14ClNO6
Molecular Weight303.70 g/mol
Exact Mass303.05
IUPAC Name2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O
InChIInChI=1S/C12H14ClNO6/c1-20-9-3-8(13)2-7(12(9)19)4-14(5-10(15)16)6-11(17)18/h2-3,19H,4-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyGPHDQJULOPMRGI-UHFFFAOYSA-N
XLogP1.03
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl-methylamino]-N-ethylacetamide
CID 104643530
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856
4-chloro-2-methoxy-6-[(N,3,5-trimethylanilino)methyl]phenol
CID 104667284
4-chloro-2-methoxy-6-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 113436169
4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid
CID 113438941
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284823
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
4-chloro-2-methoxy-6-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]phenol
CID 104643533
2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 107426429

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid (CID 104667211) is 2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid is COc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O.
What is the InChIKey of 2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid?
The InChIKey is GPHDQJULOPMRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6/c1-20-9-3-8(13)2-7(12(9)19)4-14(5-10(15)16)6-11(17)18/h2-3,19H,4-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid?
2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid has a molecular weight of 303.70 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 104667211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).