4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C14H22N2O3S — CID 106430976

IUPAC4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC#CCSCCNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H22N2O3S/c1-2-8-20-9-7-15-14(19)16-10-11-3-5-12(6-4-11)13(17)18/h1,11-12H,3-10H2,(H,17,18)(H2,15,16,19)
InChIKeyALHHZUAOANUMEE-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.54
Rot. Bonds7

About 4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106430976) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106430976
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC#CCSCCNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H22N2O3S/c1-2-8-20-9-7-15-14(19)16-10-11-3-5-12(6-4-11)13(17)18/h1,11-12H,3-10H2,(H,17,18)(H2,15,16,19)
InChIKeyALHHZUAOANUMEE-UHFFFAOYSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106216079
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 104963932
4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532469
2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid
CID 106431238
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106426677
4-[(2-ethylbutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 104963976
2-piperidin-4-yl-N-(2-prop-2-ynylsulfanylethyl)acetamide
CID 106427974
N-(oxan-4-ylmethyl)-2-prop-2-ynylsulfanylethanamine
CID 115685727
3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 114187991
1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 106432278

Frequently Asked Questions

What is the IUPAC name of 4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 106430976) is 4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is C#CCSCCNC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ALHHZUAOANUMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-2-8-20-9-7-15-14(19)16-10-11-3-5-12(6-4-11)13(17)18/h1,11-12H,3-10H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106430976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).