2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid

C13H17NO7 — CID 70059281

IUPAC2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid
SMILESCNCC(O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1
InChIInChI=1S/C13H17NO7/c1-14-5-9(15)8-2-3-10(20-6-12(16)17)11(4-8)21-7-13(18)19/h2-4,9,14-15H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyMNVCSCOJLNXQRS-UHFFFAOYSA-N
MW299.28 g/mol
LogP-0.13
Rot. Bonds9

About 2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid

2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid (PubChem CID 70059281) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid
PubChem CID70059281
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid
SMILESCNCC(O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1
InChIInChI=1S/C13H17NO7/c1-14-5-9(15)8-2-3-10(20-6-12(16)17)11(4-8)21-7-13(18)19/h2-4,9,14-15H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyMNVCSCOJLNXQRS-UHFFFAOYSA-N
XLogP-0.13
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70127273
2-[2-(carboxymethoxy)-4-propan-2-ylphenoxy]acetic acid
CID 20697686
2-[[2-(3,4-diethoxyphenyl)-2-hydroxyethyl]amino]acetic acid
CID 82315710
[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
CID 134501095
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 163203538
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
N-[2-ethoxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl]acetamide
CID 112514063
1-(4-bromo-3-methoxyphenyl)-2-(methylamino)ethanol
CID 83734466
1-[3,4-bis(4-methylphenoxy)phenyl]-2-(methylamino)ethanol
CID 70603684
N-[2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl]acetamide
CID 22161897
6-(3,4-diethoxyphenyl)-6-hydroxyhexanoic acid
CID 43447097

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid (CID 70059281) is 2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid is CNCC(O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid?
The InChIKey is MNVCSCOJLNXQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO7/c1-14-5-9(15)8-2-3-10(20-6-12(16)17)11(4-8)21-7-13(18)19/h2-4,9,14-15H,5-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid?
2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid has a molecular weight of 299.28 g/mol, XLogP of -0.13, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 70059281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).