2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid

C13H17NO5 — CID 118825025

IUPAC2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1cccc(C(O)C(=O)O)c1N
InChIInChI=1S/C13H17NO5/c1-2-19-10(15)7-6-8-4-3-5-9(11(8)14)12(16)13(17)18/h3-5,12,16H,2,6-7,14H2,1H3,(H,17,18)
InChIKeySMSYYPSFAMNXON-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.88
Rot. Bonds6

About 2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 118825025) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID118825025
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1cccc(C(O)C(=O)O)c1N
InChIInChI=1S/C13H17NO5/c1-2-19-10(15)7-6-8-4-3-5-9(11(8)14)12(16)13(17)18/h3-5,12,16H,2,6-7,14H2,1H3,(H,17,18)
InChIKeySMSYYPSFAMNXON-UHFFFAOYSA-N
XLogP0.88
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119021094
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
2-[2-(3-ethoxy-3-oxopropyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 118847911
2-[2-amino-3-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118995862
2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814100
2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118801741
2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134656949
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644881
ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412
ethyl 3-[3-amino-2-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate
CID 69341260

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 118825025) is 2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is CCOC(=O)CCc1cccc(C(O)C(=O)O)c1N.
What is the InChIKey of 2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is SMSYYPSFAMNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-2-19-10(15)7-6-8-4-3-5-9(11(8)14)12(16)13(17)18/h3-5,12,16H,2,6-7,14H2,1H3,(H,17,18).
What are the key properties of 2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 267.28 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118825025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).