3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid

C12H21NO5S — CID 113421832

IUPAC3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H21NO5S/c1-9(2)13(7-6-11(14)15)12(16)10-5-3-4-8-19(10,17)18/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyPYQGHTHNYDWQPP-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.67
Rot. Bonds5

About 3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid

3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 113421832) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID113421832
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H21NO5S/c1-9(2)13(7-6-11(14)15)12(16)10-5-3-4-8-19(10,17)18/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyPYQGHTHNYDWQPP-UHFFFAOYSA-N
XLogP0.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 113421782
N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 104522223
3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid
CID 104517569
ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate
CID 104520869
2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
CID 104517408
2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid
CID 104517504
3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid
CID 80594671
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104522236
3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201639
N-methyl-N-(1-methylsulfonylpropan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 136530241

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid (CID 113421832) is 3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is PYQGHTHNYDWQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-9(2)13(7-6-11(14)15)12(16)10-5-3-4-8-19(10,17)18/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 113421832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).