2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid

C11H19NO3S — CID 64671362

IUPAC2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid
SMILESCSCC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C11H19NO3S/c1-16-8-9(13)12-11(7-10(14)15)5-3-2-4-6-11/h2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyNKMZGSPDTPRUDB-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.64
Rot. Bonds5

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

2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid (PubChem CID 64671362) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid
PubChem CID64671362
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid
SMILESCSCC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C11H19NO3S/c1-16-8-9(13)12-11(7-10(14)15)5-3-2-4-6-11/h2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyNKMZGSPDTPRUDB-UHFFFAOYSA-N
XLogP1.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid
CID 64671361
2-[1-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]cyclopentyl]acetic acid
CID 65241615
2-[1-[[2-(methylamino)acetyl]amino]cyclohexyl]acetic acid
CID 64684909
2-[1-(3-methoxypropanoylamino)cyclohexyl]acetic acid
CID 64672330
2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid
CID 64672525
2-[1-[3-(propan-2-ylamino)propanoylamino]cyclopentyl]acetic acid
CID 64702277
2-[1-[4-(methylamino)butanoylamino]cyclopentyl]acetic acid
CID 64702109
2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid
CID 64701496
2-[1-[(4-amino-4-methylpentanoyl)amino]cyclohexyl]acetic acid
CID 64686097
2-[1-[[2-(1-aminocyclobutyl)acetyl]amino]cyclohexyl]acetic acid
CID 79854754
2-[1-[(4-amino-3-methylbutanoyl)amino]cyclohexyl]acetic acid
CID 81080778
2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid
CID 115730896

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid (CID 64671362) is 2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid is CSCC(=O)NC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid?
The InChIKey is NKMZGSPDTPRUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-16-8-9(13)12-11(7-10(14)15)5-3-2-4-6-11/h2-8H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid?
2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid has a molecular weight of 245.34 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid is sourced from PubChem (CID 64671362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).