2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid

C15H20N2O5S2 — CID 58483068

IUPAC2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSCC(N)C(=O)Oc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H20N2O5S2/c1-9-3-5-11(6-4-9)22-15(21)12(16)7-23-24-8-13(14(19)20)17-10(2)18/h3-6,12-13H,7-8,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPOHSQMGLZFJCOS-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.20
Rot. Bonds9

About 2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid

2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid (PubChem CID 58483068) has the molecular formula C15H20N2O5S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid
PubChem CID58483068
Molecular FormulaC15H20N2O5S2
Molecular Weight372.47 g/mol
Exact Mass372.08
IUPAC Name2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSCC(N)C(=O)Oc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H20N2O5S2/c1-9-3-5-11(6-4-9)22-15(21)12(16)7-23-24-8-13(14(19)20)17-10(2)18/h3-6,12-13H,7-8,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPOHSQMGLZFJCOS-UHFFFAOYSA-N
XLogP1.20
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid with MolForge

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Related Compounds

[2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium
CID 58429817
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221
CID 170171957
CID 170171957
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 53380840
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid
CID 97035135
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid
CID 4686080
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
methyl 2-acetamido-3-(4-methylphenoxy)propanoate
CID 65444167

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid (CID 58483068) is 2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid is CC(=O)NC(CSSCC(N)C(=O)Oc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid?
The InChIKey is POHSQMGLZFJCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S2/c1-9-3-5-11(6-4-9)22-15(21)12(16)7-23-24-8-13(14(19)20)17-10(2)18/h3-6,12-13H,7-8,16H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid?
2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid has a molecular weight of 372.47 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid is sourced from PubChem (CID 58483068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).