3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid

C11H17NO6S — CID 57142091

IUPAC3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
SMILESCC(=O)SCC(C)C(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C11H17NO6S/c1-7(6-19-8(2)13)11(18)12(5-10(16)17)4-3-9(14)15/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKOZDIIPBKGCKOW-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.29
Rot. Bonds8

About 3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid

3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid (PubChem CID 57142091) has the molecular formula C11H17NO6S and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
PubChem CID57142091
Molecular FormulaC11H17NO6S
Molecular Weight291.32 g/mol
Exact Mass291.08
IUPAC Name3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
SMILESCC(=O)SCC(C)C(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C11H17NO6S/c1-7(6-19-8(2)13)11(18)12(5-10(16)17)4-3-9(14)15/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKOZDIIPBKGCKOW-UHFFFAOYSA-N
XLogP0.29
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.29
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

[(3-Mercapto-2-methyl-propionyl)-(3-methylsulfanyl-propyl)-amino]-acetic acid
CID 20285440
N-(3-Acetylthio-2-methylpropanoyl)-N-cyclobutylglycine
CID 20285450
N-(3-Acetylthio-2-methylpropanoyl)-N-(cyclopropyl)glycine
CID 20285457
[(3-Acetylsulfanyl-2-methyl-propionyl)-(3-methylsulfanyl-propyl)-amino]-acetic acid
CID 20285468
2-[(3-Acetylsulfanyl-2-methyl-propionyl)-cyclopropyl-amino]-propionic acid
CID 20285471
[(3-Acetylsulfanyl-2-methyl-propionyl)-prop-2-ynyl-amino]-acetic acid
CID 44373101
[(3-Acetylsulfanyl-2-methyl-propionyl)-isopropyl-amino]-acetic acid
CID 44373292
3-[3-(Acetylsulfanyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12889988
2-[Cyclopropyl-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]amino]acetic acid
CID 20261356
1-(3-Acetylsulfanyl-2-methylpropanoyl)-4-ethylpiperazine-2-carboxylic acid
CID 20344397
3-(3-Acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 21162274
3-(3-Acetylthio-2-methylpropanoyl)-2-ethyl-4-thiazolidinecarboxylic acid
CID 21162278

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
The IUPAC name of 3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid (CID 57142091) is 3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid is CC(=O)SCC(C)C(=O)N(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
The InChIKey is KOZDIIPBKGCKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6S/c1-7(6-19-8(2)13)11(18)12(5-10(16)17)4-3-9(14)15/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid has a molecular weight of 291.32 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid is sourced from PubChem (CID 57142091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).