2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid

C13H15NO5S — CID 123843882

IUPAC2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
SMILESCOc1ccccc1C(=O)SCC(NC(C)=O)C(=O)O
InChIInChI=1S/C13H15NO5S/c1-8(15)14-10(12(16)17)7-20-13(18)9-5-3-4-6-11(9)19-2/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVLOHJGGHQLKPMF-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.16
Rot. Bonds6

About 2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid

2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid (PubChem CID 123843882) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
PubChem CID123843882
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
SMILESCOc1ccccc1C(=O)SCC(NC(C)=O)C(=O)O
InChIInChI=1S/C13H15NO5S/c1-8(15)14-10(12(16)17)7-20-13(18)9-5-3-4-6-11(9)19-2/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVLOHJGGHQLKPMF-UHFFFAOYSA-N
XLogP1.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
CID 143893134
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946
2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
CID 76518373
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
2-acetamido-3-(2-methoxyphenoxy)propanoic acid
CID 65443160
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 81387678
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
CID 123713502
2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid
CID 107768303

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid (CID 123843882) is 2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid is COc1ccccc1C(=O)SCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid?
The InChIKey is VLOHJGGHQLKPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-8(15)14-10(12(16)17)7-20-13(18)9-5-3-4-6-11(9)19-2/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid?
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid is sourced from PubChem (CID 123843882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).