2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid

C11H13NO5 — CID 107721641

IUPAC2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cc(O)ccc1O
InChIInChI=1S/C11H13NO5/c1-6(11(16)17)12(2)10(15)8-5-7(13)3-4-9(8)14/h3-6,13-14H,1-2H3,(H,16,17)
InChIKeyHGBPMALGOQQSRA-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.64
Rot. Bonds3

About 2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid

2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid (PubChem CID 107721641) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid
PubChem CID107721641
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cc(O)ccc1O
InChIInChI=1S/C11H13NO5/c1-6(11(16)17)12(2)10(15)8-5-7(13)3-4-9(8)14/h3-6,13-14H,1-2H3,(H,16,17)
InChIKeyHGBPMALGOQQSRA-UHFFFAOYSA-N
XLogP0.64
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
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

Computed Properties (RDKit)

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

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Related Compounds

2,5-dihydroxy-N-methyl-N-pentan-3-ylbenzamide
CID 107722395
N-(1-bromopropan-2-yl)-2,5-dihydroxy-N-methylbenzamide
CID 107726127
2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid
CID 62627469
2,5-dihydroxy-N-(2-hydroxypropyl)-N-methylbenzamide
CID 107722894
2,5-dihydroxy-N-methyl-N-phenylbenzamide
CID 113347039
N-(2-aminopropyl)-2,5-dihydroxy-N-methylbenzamide
CID 107726322
2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
2,5-dihydroxybenzoic acid;methanol
CID 174970806
N-cyclopropyl-2,5-dihydroxy-N-methylbenzamide
CID 107722324
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 113281571
2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid
CID 81110546
2,5-dihydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107722686

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid (CID 107721641) is 2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1cc(O)ccc1O.
What is the InChIKey of 2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid?
The InChIKey is HGBPMALGOQQSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-6(11(16)17)12(2)10(15)8-5-7(13)3-4-9(8)14/h3-6,13-14H,1-2H3,(H,16,17).
What are the key properties of 2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid?
2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 107721641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).