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

C11H17NO6S — CID 57237398

IUPAC3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
SMILESCC(=O)SC(C)(C)C(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C11H17NO6S/c1-7(13)19-11(2,3)10(18)12(6-9(16)17)5-4-8(14)15/h4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIAZVXWXNNXEUDJ-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.43
Rot. Bonds7

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

3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid (PubChem CID 57237398) has the molecular formula C11H17NO6S and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
PubChem CID57237398
Molecular FormulaC11H17NO6S
Molecular Weight291.32 g/mol
Exact Mass291.08
IUPAC Name3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
SMILESCC(=O)SC(C)(C)C(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C11H17NO6S/c1-7(13)19-11(2,3)10(18)12(6-9(16)17)5-4-8(14)15/h4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIAZVXWXNNXEUDJ-UHFFFAOYSA-N
XLogP0.43
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.43
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-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 82325823
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CID 82326154
3-[carboxymethyl(2-methylprop-2-enyl)amino]propanoic acid
CID 82329721
3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid
CID 59121414
3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646
3-[2,2-dimethylpropanoyl(3-hydroxypropyl)amino]propanoic acid
CID 82323720
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
3-[3-(dimethylamino)propyl-(2,2-dimethylpropanoyl)amino]propanoic acid
CID 82323749
3-[acetyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl(2-oxopropyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 58536616
3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324586
2-[[2-methyl-2-(methylamino)propanoyl]-prop-2-ynylamino]acetic acid
CID 79273523
2-[acetyl(propyl)amino]acetic acid
CID 23279438

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
The IUPAC name of 3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid (CID 57237398) is 3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid is CC(=O)SC(C)(C)C(=O)N(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
The InChIKey is IAZVXWXNNXEUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6S/c1-7(13)19-11(2,3)10(18)12(6-9(16)17)5-4-8(14)15/h4-6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid has a molecular weight of 291.32 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid is sourced from PubChem (CID 57237398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).