2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid

C12H19NO7S — CID 129066230

IUPAC2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid
SMILESCCC(=O)OCOC(=O)SC(C)(C)C(NC(C)=O)C(=O)O
InChIInChI=1S/C12H19NO7S/c1-5-8(15)19-6-20-11(18)21-12(3,4)9(10(16)17)13-7(2)14/h9H,5-6H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyVJRQFRDJHGHYCA-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.13
Rot. Bonds7

About 2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid

2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid (PubChem CID 129066230) has the molecular formula C12H19NO7S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid
PubChem CID129066230
Molecular FormulaC12H19NO7S
Molecular Weight321.35 g/mol
Exact Mass321.09
IUPAC Name2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid
SMILESCCC(=O)OCOC(=O)SC(C)(C)C(NC(C)=O)C(=O)O
InChIInChI=1S/C12H19NO7S/c1-5-8(15)19-6-20-11(18)21-12(3,4)9(10(16)17)13-7(2)14/h9H,5-6H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyVJRQFRDJHGHYCA-UHFFFAOYSA-N
XLogP1.13
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 129066228
ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate
CID 142436134
(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
CID 142436501
(2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid
CID 142436708
(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
CID 100944737
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436546
2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 142436448
3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
CID 135337985
3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436615
methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 142436470
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen
CID 142436215
cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 134483005

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid?
The IUPAC name of 2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid (CID 129066230) is 2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid.
What is the SMILES notation for 2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid?
The canonical SMILES for 2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid is CCC(=O)OCOC(=O)SC(C)(C)C(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid?
The InChIKey is VJRQFRDJHGHYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7S/c1-5-8(15)19-6-20-11(18)21-12(3,4)9(10(16)17)13-7(2)14/h9H,5-6H2,1-4H3,(H,13,14)(H,16,17).
What are the key properties of 2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid?
2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid has a molecular weight of 321.35 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid is sourced from PubChem (CID 129066230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).