2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid

C12H20N2O5S2 — CID 66423067

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)CC1CSCCN1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S2/c15-11(5-9-7-20-3-2-13-9)14(6-12(16)17)10-1-4-21(18,19)8-10/h9-10,13H,1-8H2,(H,16,17)
InChIKeyKZWWSEKXNKSHBN-UHFFFAOYSA-N
MW336.44 g/mol
LogP-0.82
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid (PubChem CID 66423067) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid
PubChem CID66423067
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)CC1CSCCN1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S2/c15-11(5-9-7-20-3-2-13-9)14(6-12(16)17)10-1-4-21(18,19)8-10/h9-10,13H,1-8H2,(H,16,17)
InChIKeyKZWWSEKXNKSHBN-UHFFFAOYSA-N
XLogP-0.82
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935274
N-(1,1-dioxothiolan-3-yl)-2-thiomorpholin-3-ylacetamide
CID 66422198
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)-2-thiomorpholin-3-ylacetamide
CID 66422861
2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60846071
N-cyclopentyl-N-methyl-2-thiomorpholin-3-ylacetamide
CID 66421018
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
CID 60843832
2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61162405
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 80519802
2-[(3-amino-2,2,3-trimethylbutanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65269730
N-cycloheptyl-N-methyl-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935780

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid (CID 66423067) is 2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid is O=C(O)CN(C(=O)CC1CSCCN1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid?
The InChIKey is KZWWSEKXNKSHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c15-11(5-9-7-20-3-2-13-9)14(6-12(16)17)10-1-4-21(18,19)8-10/h9-10,13H,1-8H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid has a molecular weight of 336.44 g/mol, XLogP of -0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2-thiomorpholin-3-ylacetyl)amino]acetic acid is sourced from PubChem (CID 66423067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).