2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid

C13H24N2O5S — CID 64686099

IUPAC2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid
SMILESCS(=O)(=O)CCC(N)C(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H24N2O5S/c1-21(19,20)8-5-10(14)12(18)15-13(9-11(16)17)6-3-2-4-7-13/h10H,2-9,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyYMOOSOVVIIUNTI-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.04
Rot. Bonds7

About 2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid

2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid (PubChem CID 64686099) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid
PubChem CID64686099
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid
SMILESCS(=O)(=O)CCC(N)C(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H24N2O5S/c1-21(19,20)8-5-10(14)12(18)15-13(9-11(16)17)6-3-2-4-7-13/h10H,2-9,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyYMOOSOVVIIUNTI-UHFFFAOYSA-N
XLogP0.04
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-aminobutanoylamino)cyclohexyl]acetic acid
CID 64684113
2-[1-(2-aminohexanoylamino)cyclopentyl]acetic acid
CID 64702103
2-[1-[[(2S)-2-aminobutanoyl]amino]cyclobutyl]acetic acid
CID 79845445
2-[1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]cyclopentyl]acetic acid
CID 64702104
2-[1-[(2-amino-3-methylbutanoyl)amino]cyclopentyl]acetic acid
CID 64702283
2-[1-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclopentyl]acetic acid
CID 64701117
2-[1-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexyl]acetic acid
CID 64685103
2-amino-N-[(1-hydroxycyclopentyl)methyl]-4-methylsulfonylbutanamide
CID 65106258
2-[1-[(2-amino-3-methylpentanoyl)amino]cyclopentyl]acetic acid
CID 64702115
2-[1-[(2,2-difluoroacetyl)amino]cyclopentyl]acetic acid
CID 103513328
2-[1-[[(2R)-2-amino-2-phenylacetyl]amino]cyclopentyl]acetic acid
CID 64701118
2-[1-(sulfamoylamino)cyclohexyl]acetic acid
CID 114958917

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid (CID 64686099) is 2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid is CS(=O)(=O)CCC(N)C(=O)NC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid?
The InChIKey is YMOOSOVVIIUNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-21(19,20)8-5-10(14)12(18)15-13(9-11(16)17)6-3-2-4-7-13/h10H,2-9,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid?
2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid has a molecular weight of 320.41 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclohexyl]acetic acid is sourced from PubChem (CID 64686099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).