2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid

C11H13NO5 — CID 19762901

IUPAC2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid
SMILESCCc1cc(C(O)(C(=O)O)C(=O)O)ccc1N
InChIInChI=1S/C11H13NO5/c1-2-6-5-7(3-4-8(6)12)11(17,9(13)14)10(15)16/h3-5,17H,2,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyBCOXIDSEEJXJQE-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.19
Rot. Bonds4

About 2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid

2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid (PubChem CID 19762901) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid.

Molecular Properties

Compound Name2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid
PubChem CID19762901
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid
SMILESCCc1cc(C(O)(C(=O)O)C(=O)O)ccc1N
InChIInChI=1S/C11H13NO5/c1-2-6-5-7(3-4-8(6)12)11(17,9(13)14)10(15)16/h3-5,17H,2,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyBCOXIDSEEJXJQE-UHFFFAOYSA-N
XLogP0.19
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid?
The IUPAC name of 2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid (CID 19762901) is 2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid.
What is the SMILES notation for 2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid?
The canonical SMILES for 2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid is CCc1cc(C(O)(C(=O)O)C(=O)O)ccc1N.
What is the InChIKey of 2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid?
The InChIKey is BCOXIDSEEJXJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-2-6-5-7(3-4-8(6)12)11(17,9(13)14)10(15)16/h3-5,17H,2,12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid?
2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid has a molecular weight of 239.23 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid is sourced from PubChem (CID 19762901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).