4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid

C10H18N2O3S — CID 114999487

IUPAC4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid
SMILESCNC(=O)CCNC1(C(=O)O)CCSCC1
InChIInChI=1S/C10H18N2O3S/c1-11-8(13)2-5-12-10(9(14)15)3-6-16-7-4-10/h12H,2-7H2,1H3,(H,11,13)(H,14,15)
InChIKeyXDAJWFLWQROFNW-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.06
Rot. Bonds5

About 4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid

4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid (PubChem CID 114999487) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid
PubChem CID114999487
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid
SMILESCNC(=O)CCNC1(C(=O)O)CCSCC1
InChIInChI=1S/C10H18N2O3S/c1-11-8(13)2-5-12-10(9(14)15)3-6-16-7-4-10/h12H,2-7H2,1H3,(H,11,13)(H,14,15)
InChIKeyXDAJWFLWQROFNW-UHFFFAOYSA-N
XLogP0.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-aminopropylamino)thiane-4-carboxylic acid
CID 114999238
3-(2-aminoethylamino)thiolane-3-carboxylic acid
CID 82238943
3-(2-methoxyethylamino)thiolane-3-carboxylic acid
CID 61341762
3-(2-azidoethylamino)thiolane-3-carboxylic acid
CID 66190209
1-[[2-(methylamino)-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 82238273
3-(propylamino)thiane-3-carboxylic acid
CID 62872702
3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993797
3-(butylamino)thiane-3-carboxylic acid
CID 114995990
3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid
CID 115000658
4-[(3-methoxy-3-oxopropyl)amino]oxane-4-carboxylic acid
CID 114991085
1-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 62096994
1-(propylamino)cycloheptane-1-carboxylic acid
CID 43754029

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid (CID 114999487) is 4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid is CNC(=O)CCNC1(C(=O)O)CCSCC1.
What is the InChIKey of 4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid?
The InChIKey is XDAJWFLWQROFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-11-8(13)2-5-12-10(9(14)15)3-6-16-7-4-10/h12H,2-7H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid?
4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid is sourced from PubChem (CID 114999487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).