2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid

C11H18N2O4S — CID 65442703

IUPAC2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCNC(=O)NC(=O)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C11H18N2O4S/c1-12-10(17)13-8(14)2-5-18-7-11(3-4-11)6-9(15)16/h2-7H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeySFEZEJFWQVITMB-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.82
Rot. Bonds7

About 2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442703) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442703
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCNC(=O)NC(=O)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C11H18N2O4S/c1-12-10(17)13-8(14)2-5-18-7-11(3-4-11)6-9(15)16/h2-7H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeySFEZEJFWQVITMB-UHFFFAOYSA-N
XLogP0.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.82
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-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65442703) is 2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid is CNC(=O)NC(=O)CCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is SFEZEJFWQVITMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-12-10(17)13-8(14)2-5-18-7-11(3-4-11)6-9(15)16/h2-7H2,1H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 274.34 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).