5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid

C13H24N2O3S — CID 114117016

IUPAC5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid
SMILESCSC1(CNC(=O)NC(C)CCCC(=O)O)CCC1
InChIInChI=1S/C13H24N2O3S/c1-10(5-3-6-11(16)17)15-12(18)14-9-13(19-2)7-4-8-13/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYHCJKXDMICYFGI-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.21
Rot. Bonds8

About 5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid

5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid (PubChem CID 114117016) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid
PubChem CID114117016
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid
SMILESCSC1(CNC(=O)NC(C)CCCC(=O)O)CCC1
InChIInChI=1S/C13H24N2O3S/c1-10(5-3-6-11(16)17)15-12(18)14-9-13(19-2)7-4-8-13/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYHCJKXDMICYFGI-UHFFFAOYSA-N
XLogP2.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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

(2R)-4-hydroxy-2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]butanoic acid
CID 114117081
5-[(2-methylthiolan-2-yl)methylcarbamoylamino]hexanoic acid
CID 82849016
5-(cyclobutylmethylcarbamoylamino)hexanoic acid
CID 82846581
5-[(4-fluorophenyl)methylcarbamoylamino]hexanoic acid
CID 82846795
5-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 82846572
5-(cyclopentanecarbonylamino)hexanoic acid
CID 82854691
1-tert-butyl-3-[(1-methylsulfanylcyclobutyl)methyl]urea
CID 107265865
5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]hexanoic acid
CID 82847028
2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid
CID 114117097
2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid
CID 114117173
5-[(2-methylsulfanylacetyl)amino]hexanoic acid
CID 82854400
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid (CID 114117016) is 5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid is CSC1(CNC(=O)NC(C)CCCC(=O)O)CCC1.
What is the InChIKey of 5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid?
The InChIKey is YHCJKXDMICYFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10(5-3-6-11(16)17)15-12(18)14-9-13(19-2)7-4-8-13/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid?
5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 114117016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).