3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid

C12H14N2O5 — CID 113458409

IUPAC3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid
SMILESCC(=O)NC(C)C(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H14N2O5/c1-6(13-7(2)15)11(17)14-9-5-3-4-8(10(9)16)12(18)19/h3-6,16H,1-2H3,(H,13,15)(H,14,17)(H,18,19)
InChIKeyQUKWIXKHLPVWJQ-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.55
Rot. Bonds4

About 3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid

3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid (PubChem CID 113458409) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid
PubChem CID113458409
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid
SMILESCC(=O)NC(C)C(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H14N2O5/c1-6(13-7(2)15)11(17)14-9-5-3-4-8(10(9)16)12(18)19/h3-6,16H,1-2H3,(H,13,15)(H,14,17)(H,18,19)
InChIKeyQUKWIXKHLPVWJQ-UHFFFAOYSA-N
XLogP0.55
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
2-(2-acetamidopropanoylamino)-3-bromobenzoic acid
CID 63112924
2-(2-acetamidopropanoylamino)-6-fluorobenzoic acid
CID 43442727
2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 104833506
(2S)-2-acetamido-N-(2-phenylphenyl)propanamide
CID 95234854
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
2-acetamido-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 78773400
2-acetamido-N-[2-(1-hydroxyethyl)phenyl]propanamide
CID 54963356
2-hydroxy-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 113458472
2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283408
3-(2-acetamidopropanoylamino)benzoic acid
CID 43350881
2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 114161543

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid?
The IUPAC name of 3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid (CID 113458409) is 3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid is CC(=O)NC(C)C(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid?
The InChIKey is QUKWIXKHLPVWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-6(13-7(2)15)11(17)14-9-5-3-4-8(10(9)16)12(18)19/h3-6,16H,1-2H3,(H,13,15)(H,14,17)(H,18,19).
What are the key properties of 3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid?
3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 113458409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).