2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid

C11H19NO3S — CID 90392290

IUPAC2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)CS)CCCCC1
InChIInChI=1S/C11H19NO3S/c13-9(7-16)12-8-11(6-10(14)15)4-2-1-3-5-11/h16H,1-8H2,(H,12,13)(H,14,15)
InChIKeyZQFFIQRBECLGDK-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.46
Rot. Bonds5

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

2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid (PubChem CID 90392290) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid
PubChem CID90392290
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)CS)CCCCC1
InChIInChI=1S/C11H19NO3S/c13-9(7-16)12-8-11(6-10(14)15)4-2-1-3-5-11/h16H,1-8H2,(H,12,13)(H,14,15)
InChIKeyZQFFIQRBECLGDK-UHFFFAOYSA-N
XLogP1.46
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[(2-cycloheptylacetyl)amino]methyl]cyclobutyl]acetic acid
CID 114457209
2-[1-[(3-aminopropanoylamino)methyl]cyclobutyl]acetic acid
CID 81161274
2-[1-[2-[(1-hydroxycyclopentyl)methylamino]-2-oxoethyl]cyclohexyl]acetic acid
CID 65108169
2-[1-[(4-cyclohexylbutanoylamino)methyl]cyclobutyl]acetic acid
CID 81164040
2-[1-[(heptanoylamino)methyl]cyclobutyl]acetic acid
CID 81165521
2-[1-[[(1-methylcyclopentyl)carbamoylamino]methyl]cyclohexyl]acetic acid
CID 64686653
2-[1-[(cyclohexanecarbonylamino)methyl]cyclobutyl]acetic acid
CID 81164623
2-[1-[(cycloheptanecarbonylamino)methyl]cyclobutyl]acetic acid
CID 81164488
2-[1-[[[2-(4-hydroxyphenyl)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81164329
2-[1-[[(4-amino-4-methylpentanoyl)amino]methyl]cyclobutyl]acetic acid
CID 81161804
2-[1-[(dimethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164855
2-[1-[(2-methoxypropanoylamino)methyl]cyclohexyl]acetic acid
CID 113354338

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid (CID 90392290) is 2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid is O=C(O)CC1(CNC(=O)CS)CCCCC1.
What is the InChIKey of 2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid?
The InChIKey is ZQFFIQRBECLGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c13-9(7-16)12-8-11(6-10(14)15)4-2-1-3-5-11/h16H,1-8H2,(H,12,13)(H,14,15).
What are the key properties of 2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid?
2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid has a molecular weight of 245.34 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 90392290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).