2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid

C20H23NO7 — CID 70049646

IUPAC2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid
SMILESCOc1ccc(CCCNC[C@H](O)c2ccc(OC(=O)C(=O)O)c(O)c2)cc1
InChIInChI=1S/C20H23NO7/c1-27-15-7-4-13(5-8-15)3-2-10-21-12-17(23)14-6-9-18(16(22)11-14)28-20(26)19(24)25/h4-9,11,17,21-23H,2-3,10,12H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyTVJQNVXBFCJHDN-KRWDZBQOSA-N
MW389.40 g/mol
LogP1.65
Rot. Bonds9

About 2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid

2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid (PubChem CID 70049646) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid
PubChem CID70049646
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid
SMILESCOc1ccc(CCCNC[C@H](O)c2ccc(OC(=O)C(=O)O)c(O)c2)cc1
InChIInChI=1S/C20H23NO7/c1-27-15-7-4-13(5-8-15)3-2-10-21-12-17(23)14-6-9-18(16(22)11-14)28-20(26)19(24)25/h4-9,11,17,21-23H,2-3,10,12H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyTVJQNVXBFCJHDN-KRWDZBQOSA-N
XLogP1.65
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol
CID 54547683
methyl 4-[3-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933215
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933221
4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
CID 127046951
5-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 162972119
5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid
CID 21314019
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
5-[2-[2,2-bis(4-methoxyphenyl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 70142955
2-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]ethyl carbamate
CID 83209205
5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide
CID 69196747
1-(4-methoxyphenyl)-2-(2-pyridin-4-ylethylamino)ethanol
CID 60909806

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid?
The IUPAC name of 2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid (CID 70049646) is 2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid is COc1ccc(CCCNC[C@H](O)c2ccc(OC(=O)C(=O)O)c(O)c2)cc1.
What is the InChIKey of 2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid?
The InChIKey is TVJQNVXBFCJHDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO7/c1-27-15-7-4-13(5-8-15)3-2-10-21-12-17(23)14-6-9-18(16(22)11-14)28-20(26)19(24)25/h4-9,11,17,21-23H,2-3,10,12H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of 2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid?
2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid has a molecular weight of 389.40 g/mol, XLogP of 1.65, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid is sourced from PubChem (CID 70049646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).