5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid

C13H24N2O3S — CID 82849016

IUPAC5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)NCC1(C)CCCS1
InChIInChI=1S/C13H24N2O3S/c1-10(5-3-6-11(16)17)15-12(18)14-9-13(2)7-4-8-19-13/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBTOOFBCKHANNOY-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.21
Rot. Bonds7

About 5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid

5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid (PubChem CID 82849016) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid
PubChem CID82849016
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)NCC1(C)CCCS1
InChIInChI=1S/C13H24N2O3S/c1-10(5-3-6-11(16)17)15-12(18)14-9-13(2)7-4-8-19-13/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBTOOFBCKHANNOY-UHFFFAOYSA-N
XLogP2.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid (CID 82849016) is 5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid is CC(CCCC(=O)O)NC(=O)NCC1(C)CCCS1.
What is the InChIKey of 5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid?
The InChIKey is BTOOFBCKHANNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10(5-3-6-11(16)17)15-12(18)14-9-13(2)7-4-8-19-13/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid?
5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 82849016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).