2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid

C12H16N2O5 — CID 106178113

IUPAC2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid
SMILESNC(=O)C(O)CNCCOc1ccccc1C(=O)O
InChIInChI=1S/C12H16N2O5/c13-11(16)9(15)7-14-5-6-19-10-4-2-1-3-8(10)12(17)18/h1-4,9,14-15H,5-7H2,(H2,13,16)(H,17,18)
InChIKeyQPQHVNZPEZEZMB-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.80
Rot. Bonds8

About 2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid

2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid (PubChem CID 106178113) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid
PubChem CID106178113
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid
SMILESNC(=O)C(O)CNCCOc1ccccc1C(=O)O
InChIInChI=1S/C12H16N2O5/c13-11(16)9(15)7-14-5-6-19-10-4-2-1-3-8(10)12(17)18/h1-4,9,14-15H,5-7H2,(H2,13,16)(H,17,18)
InChIKeyQPQHVNZPEZEZMB-UHFFFAOYSA-N
XLogP-0.80
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propanamide
CID 106174794
2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid
CID 106115841
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid
CID 106178233
2-[2-(but-3-ynylamino)ethoxy]benzoic acid
CID 103251096
2-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethoxy]benzoic acid
CID 103256335
2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 103265786
2-[2-[(2-hydroxycyclopentyl)methylamino]ethoxy]benzoic acid
CID 103255159
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid (CID 106178113) is 2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid is NC(=O)C(O)CNCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid?
The InChIKey is QPQHVNZPEZEZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c13-11(16)9(15)7-14-5-6-19-10-4-2-1-3-8(10)12(17)18/h1-4,9,14-15H,5-7H2,(H2,13,16)(H,17,18).
What are the key properties of 2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid?
2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of -0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 106178113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).