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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Related Compounds

(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80744506
3-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 80737142
5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid
CID 114117016
4-[(2-methylthiolan-2-yl)methylamino]butanoic acid
CID 80721729
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273
2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
CID 114898811
1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81167261
2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80721632
5-(cyclobutylmethylcarbamoylamino)hexanoic acid
CID 82846581
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662

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).