4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid

C12H15NO5 — CID 170829918

IUPAC4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
SMILESCC(=O)NCC(O)C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO5/c1-7(14)13-6-10(15)11(16)8-2-4-9(5-3-8)12(17)18/h2-5,10-11,15-16H,6H2,1H3,(H,13,14)(H,17,18)
InChIKeyIOZUWKYGKLUAOV-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.08
Rot. Bonds5

About 4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid

4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid (PubChem CID 170829918) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid.

Molecular Properties

Compound Name4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
PubChem CID170829918
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
SMILESCC(=O)NCC(O)C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO5/c1-7(14)13-6-10(15)11(16)8-2-4-9(5-3-8)12(17)18/h2-5,10-11,15-16H,6H2,1H3,(H,13,14)(H,17,18)
InChIKeyIOZUWKYGKLUAOV-UHFFFAOYSA-N
XLogP-0.08
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830453
N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480
N-[3-(4-benzylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831226
[4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate
CID 170831378
1-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carboxylic acid
CID 170830862
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
CID 170829578
N-[2,3-dihydroxy-3-(6-methyl-3-pyridinyl)propyl]acetamide
CID 170829544
5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid
CID 170830870
2-(3-acetamido-1,2-dihydroxypropyl)pyridine-4-carboxylic acid
CID 170830150
N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830168
N-(2,3-dihydroxy-3-pyrimidin-5-ylpropyl)acetamide
CID 170829458

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid?
The IUPAC name of 4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid (CID 170829918) is 4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid.
What is the SMILES notation for 4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid?
The canonical SMILES for 4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid is CC(=O)NCC(O)C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid?
The InChIKey is IOZUWKYGKLUAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(14)13-6-10(15)11(16)8-2-4-9(5-3-8)12(17)18/h2-5,10-11,15-16H,6H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid?
4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid has a molecular weight of 253.25 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid is sourced from PubChem (CID 170829918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).