sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate

C13H15N2NaO5S — CID 4248189

IUPACsodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc(O)c(SCC(NC(C)=O)C(=O)[O-])c1.[Na+]
InChIInChI=1S/C13H16N2O5S.Na/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17;/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20);/q;+1/p-1
InChIKeyJKIDIVFUGFKUBH-UHFFFAOYSA-M
MW334.33 g/mol
LogP-3.30
Rot. Bonds6

About sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate

sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate (PubChem CID 4248189) has the molecular formula C13H15N2NaO5S and a molecular weight of 334.33 g/mol. Its IUPAC name is sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namesodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
PubChem CID4248189
Molecular FormulaC13H15N2NaO5S
Molecular Weight334.33 g/mol
Exact Mass334.06
IUPAC Namesodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc(O)c(SCC(NC(C)=O)C(=O)[O-])c1.[Na+]
InChIInChI=1S/C13H16N2O5S.Na/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17;/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20);/q;+1/p-1
InChIKeyJKIDIVFUGFKUBH-UHFFFAOYSA-M
XLogP-3.30
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 5-3.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid
CID 166642233
prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
CID 74602645
3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
CID 5233914
disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169432497
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate
CID 131667746
N-(3-fluoro-4-hydroxyphenyl)acetamide
CID 3014069
2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid
CID 14581769
2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
CID 3507711
calcium 2-acetamido-3-sulfidopropanoate
CID 46195372
sodium 2-acetamido-3-sulfanylpropanoate
CID 23678797
2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid
CID 101350829

Frequently Asked Questions

What is the IUPAC name of sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate?
The IUPAC name of sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate (CID 4248189) is sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate.
What is the SMILES notation for sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate?
The canonical SMILES for sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate is CC(=O)Nc1ccc(O)c(SCC(NC(C)=O)C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate?
The InChIKey is JKIDIVFUGFKUBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N2O5S.Na/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17;/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate?
sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate has a molecular weight of 334.33 g/mol, XLogP of -3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate is sourced from PubChem (CID 4248189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).