2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid

C12H21NO6S — CID 81076824

IUPAC2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H21NO6S/c1-19-5-2-3-10(12(15)16)13-11(14)7-9-4-6-20(17,18)8-9/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyBLSVWRFDQDRSLY-UHFFFAOYSA-N
MW307.37 g/mol
LogP-0.19
Rot. Bonds8

About 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid

2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid (PubChem CID 81076824) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid
PubChem CID81076824
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H21NO6S/c1-19-5-2-3-10(12(15)16)13-11(14)7-9-4-6-20(17,18)8-9/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyBLSVWRFDQDRSLY-UHFFFAOYSA-N
XLogP-0.19
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid
CID 62479316
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
2-[[2-(azetidin-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81079004
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81084212
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 21179606
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 21179604
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid
CID 81078936
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 43649111
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43649140
2-(3-cyclohexylpropanoylamino)-5-methoxypentanoic acid
CID 81076333

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid (CID 81076824) is 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid is COCCCC(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid?
The InChIKey is BLSVWRFDQDRSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-19-5-2-3-10(12(15)16)13-11(14)7-9-4-6-20(17,18)8-9/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid?
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid has a molecular weight of 307.37 g/mol, XLogP of -0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid is sourced from PubChem (CID 81076824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).