2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid

C11H13NO5 — CID 107702457

IUPAC2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C11H13NO5/c1-2-12(6-10(15)16)11(17)7-3-8(13)5-9(14)4-7/h3-5,13-14H,2,6H2,1H3,(H,15,16)
InChIKeyLOKWPEMPNNRHAR-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.64
Rot. Bonds4

About 2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid

2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid (PubChem CID 107702457) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid
PubChem CID107702457
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C11H13NO5/c1-2-12(6-10(15)16)11(17)7-3-8(13)5-9(14)4-7/h3-5,13-14H,2,6H2,1H3,(H,15,16)
InChIKeyLOKWPEMPNNRHAR-UHFFFAOYSA-N
XLogP0.64
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3,5-dihydroxy-N-(2-methylprop-2-enyl)benzamide
CID 113347115
2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetic acid
CID 107937807
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
2-[(3-chlorobenzoyl)-ethylamino]acetic acid
CID 61021485
N-[2-(dimethylamino)ethyl]-3,5-dihydroxy-N-propylbenzamide
CID 104939182
2-[ethyl-[3-(methoxymethyl)benzoyl]amino]acetic acid
CID 54901381
2-[ethyl-(3-methoxy-4-methylbenzoyl)amino]acetic acid
CID 54900774
2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630
2-[ethyl(quinoline-6-carbonyl)amino]acetic acid
CID 62849704
2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid
CID 112547700
2-[[2-(dimethylamino)pyridine-4-carbonyl]-ethylamino]acetic acid
CID 61021274
2-[ethyl-[3-(methylsulfanylmethyl)benzoyl]amino]acetic acid
CID 54901480

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid?
The IUPAC name of 2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid (CID 107702457) is 2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of 2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid?
The InChIKey is LOKWPEMPNNRHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-2-12(6-10(15)16)11(17)7-3-8(13)5-9(14)4-7/h3-5,13-14H,2,6H2,1H3,(H,15,16).
What are the key properties of 2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid?
2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid has a molecular weight of 239.23 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dihydroxybenzoyl)-ethylamino]acetic acid is sourced from PubChem (CID 107702457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).