2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid

C13H24N2O3S — CID 113494169

IUPAC2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid
SMILESCSC(C)CCNC(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C13H24N2O3S/c1-10(19-2)4-7-14-12(18)15-9-13(5-3-6-13)8-11(16)17/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyWNOHXTQXWVXABR-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.07
Rot. Bonds8

About 2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid

2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid (PubChem CID 113494169) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid
PubChem CID113494169
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid
SMILESCSC(C)CCNC(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C13H24N2O3S/c1-10(19-2)4-7-14-12(18)15-9-13(5-3-6-13)8-11(16)17/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyWNOHXTQXWVXABR-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164737
2-[1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexyl]acetic acid
CID 63959204
2-[1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutyl]acetic acid
CID 81162365
2-[1-[(2-methoxypropylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 102699640
2-methyl-4-[[1-(2-methylpropyl)cyclopentyl]methylcarbamoylamino]butanoic acid
CID 80541329
2-[1-[[(1-methylcyclopentyl)carbamoylamino]methyl]cyclohexyl]acetic acid
CID 64686653
2-[1-[(dimethylaminocarbamoylamino)methyl]cyclobutyl]acetic acid
CID 83019357
2-(1-aminocyclobutyl)-N-(3-methylsulfanylbutyl)acetamide
CID 115739037
2-[1-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]cyclobutyl]acetic acid
CID 81163436
2-[1-[(2,2-dimethylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 103463370
2-[1-[(2,2-dicyclopropylethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81156613
2-[1-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclobutyl]acetic acid
CID 81161542

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid (CID 113494169) is 2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid is CSC(C)CCNC(=O)NCC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid?
The InChIKey is WNOHXTQXWVXABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10(19-2)4-7-14-12(18)15-9-13(5-3-6-13)8-11(16)17/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid?
2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid has a molecular weight of 288.41 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 113494169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).