2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid

C10H11NO6 — CID 656417

IUPAC2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1cccc(O)c1O
InChIInChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)
InChIKeyVDTYHTVHFIIEIL-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.73
Rot. Bonds4

About 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid

2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid (PubChem CID 656417) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
PubChem CID656417
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1cccc(O)c1O
InChIInChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)
InChIKeyVDTYHTVHFIIEIL-UHFFFAOYSA-N
XLogP-0.73
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoyl]oxypropanoic acid
CID 135397895
(2R)-5-amino-2-[(2,3-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107829776
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107949365
2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 82547100
2,3-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673829
2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxypropanoic acid
CID 110463513
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid
CID 43614580
3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid
CID 18717058
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 62828512
3-hydroxy-2-[[2-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 3102731
3-hydroxy-2-[(2-propoxybenzoyl)amino]propanoic acid
CID 3102729

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid (CID 656417) is 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid is O=C(NC(CO)C(=O)O)c1cccc(O)c1O.
What is the InChIKey of 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid?
The InChIKey is VDTYHTVHFIIEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17).
What are the key properties of 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid?
2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid has a molecular weight of 241.20 g/mol, XLogP of -0.73, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 656417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).