3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C13H22N2O4S — CID 64915495

IUPAC3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)NC(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C13H22N2O4S/c1-9(12(17)18)7-20-8-11(16)15-13(19)14-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyFXENIJZXWZGCTB-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.60
Rot. Bonds6

About 3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 64915495) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID64915495
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)NC(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C13H22N2O4S/c1-9(12(17)18)7-20-8-11(16)15-13(19)14-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyFXENIJZXWZGCTB-UHFFFAOYSA-N
XLogP1.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 64915495) is 3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(CSCC(=O)NC(=O)NC1CCCCC1)C(=O)O.
What is the InChIKey of 3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is FXENIJZXWZGCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-9(12(17)18)7-20-8-11(16)15-13(19)14-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 302.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64915495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).