3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid

C10H17NO5S2 — CID 43238044

IUPAC3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(C(=O)CSCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S2/c1-11(8-3-5-18(15,16)7-8)9(12)6-17-4-2-10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyHIXRCABJDLBRAC-UHFFFAOYSA-N
MW295.38 g/mol
LogP-0.16
Rot. Bonds6

About 3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43238044) has the molecular formula C10H17NO5S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43238044
Molecular FormulaC10H17NO5S2
Molecular Weight295.38 g/mol
Exact Mass295.05
IUPAC Name3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(C(=O)CSCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S2/c1-11(8-3-5-18(15,16)7-8)9(12)6-17-4-2-10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyHIXRCABJDLBRAC-UHFFFAOYSA-N
XLogP-0.16
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 110688152
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392466
2-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65265770
3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid
CID 61204866
2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 66230925
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 32711050
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid (CID 43238044) is 3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid is CN(C(=O)CSCCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is HIXRCABJDLBRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S2/c1-11(8-3-5-18(15,16)7-8)9(12)6-17-4-2-10(13)14/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 295.38 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43238044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).