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

C10H11NO5 — CID 114343241

IUPAC3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C10H11NO5/c12-7-3-1-2-6(9(7)15)10(16)11-5-4-8(13)14/h1-3,12,15H,4-5H2,(H,11,16)(H,13,14)
InChIKeyAUNYMFMTROFGQJ-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.30
Rot. Bonds4

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

3-[(2,3-dihydroxybenzoyl)amino]propanoic acid (PubChem CID 114343241) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 3-[(2,3-dihydroxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
PubChem CID114343241
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C10H11NO5/c12-7-3-1-2-6(9(7)15)10(16)11-5-4-8(13)14/h1-3,12,15H,4-5H2,(H,11,16)(H,13,14)
InChIKeyAUNYMFMTROFGQJ-UHFFFAOYSA-N
XLogP0.30
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid
CID 82827188
N-(2-fluoroethyl)-2,3-dihydroxybenzamide
CID 130478170
2,3-dihydroxy-N-(2-phenylethyl)benzamide
CID 22895318
N-(3-acetamidopropyl)-2,3-dihydroxybenzamide
CID 144546819
N-(2-cyclopropylethyl)-2,3-dihydroxybenzamide
CID 114344475
N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide
CID 114344226
3-[(2-methoxybenzoyl)amino]propanoic acid
CID 67981005
3-[(3-hydroxybenzoyl)amino]propanoic acid
CID 16773120
4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 114343317
N-[2-(2-aminoethoxy)ethyl]-2,3-dihydroxybenzamide
CID 114345378
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
CID 90364861

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydroxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[(2,3-dihydroxybenzoyl)amino]propanoic acid (CID 114343241) is 3-[(2,3-dihydroxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,3-dihydroxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,3-dihydroxybenzoyl)amino]propanoic acid is O=C(O)CCNC(=O)c1cccc(O)c1O.
What is the InChIKey of 3-[(2,3-dihydroxybenzoyl)amino]propanoic acid?
The InChIKey is AUNYMFMTROFGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c12-7-3-1-2-6(9(7)15)10(16)11-5-4-8(13)14/h1-3,12,15H,4-5H2,(H,11,16)(H,13,14).
What are the key properties of 3-[(2,3-dihydroxybenzoyl)amino]propanoic acid?
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid has a molecular weight of 225.20 g/mol, XLogP of 0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydroxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 114343241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).