2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid

C12H20N2O4S — CID 65442298

IUPAC2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCNC(=O)NC(=O)C(C)SCC1(CC(=O)O)CC1
InChIInChI=1S/C12H20N2O4S/c1-3-13-11(18)14-10(17)8(2)19-7-12(4-5-12)6-9(15)16/h8H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17,18)
InChIKeyJVYJILPSBAPCKG-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.21
Rot. Bonds7

About 2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442298) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442298
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCNC(=O)NC(=O)C(C)SCC1(CC(=O)O)CC1
InChIInChI=1S/C12H20N2O4S/c1-3-13-11(18)14-10(17)8(2)19-7-12(4-5-12)6-9(15)16/h8H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17,18)
InChIKeyJVYJILPSBAPCKG-UHFFFAOYSA-N
XLogP1.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65442298) is 2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid is CCNC(=O)NC(=O)C(C)SCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is JVYJILPSBAPCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-3-13-11(18)14-10(17)8(2)19-7-12(4-5-12)6-9(15)16/h8H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17,18).
What are the key properties of 2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 288.37 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).