2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

C13H22N2O4S — CID 65442878

IUPAC2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCCCNC(=O)NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C13H22N2O4S/c1-2-3-6-14-12(19)15-10(16)8-20-9-13(4-5-13)7-11(17)18/h2-9H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyZPSKZZHWDWEXEK-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.60
Rot. Bonds9

About 2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442878) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442878
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCCCNC(=O)NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C13H22N2O4S/c1-2-3-6-14-12(19)15-10(16)8-20-9-13(4-5-13)7-11(17)18/h2-9H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyZPSKZZHWDWEXEK-UHFFFAOYSA-N
XLogP1.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65442878) is 2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is CCCCNC(=O)NC(=O)CSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is ZPSKZZHWDWEXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-2-3-6-14-12(19)15-10(16)8-20-9-13(4-5-13)7-11(17)18/h2-9H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 302.40 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(butylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).