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

C12H18N2O4S — CID 65442872

IUPAC2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)NC(=O)NC2CC2)CC1
InChIInChI=1S/C12H18N2O4S/c15-9(14-11(18)13-8-1-2-8)6-19-7-12(3-4-12)5-10(16)17/h8H,1-7H2,(H,16,17)(H2,13,14,15,18)
InChIKeyQSJYUQFAERATQE-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.96
Rot. Bonds7

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

2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442872) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442872
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)NC(=O)NC2CC2)CC1
InChIInChI=1S/C12H18N2O4S/c15-9(14-11(18)13-8-1-2-8)6-19-7-12(3-4-12)5-10(16)17/h8H,1-7H2,(H,16,17)(H2,13,14,15,18)
InChIKeyQSJYUQFAERATQE-UHFFFAOYSA-N
XLogP0.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65442872) is 2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCC(=O)NC(=O)NC2CC2)CC1.
What is the InChIKey of 2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is QSJYUQFAERATQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c15-9(14-11(18)13-8-1-2-8)6-19-7-12(3-4-12)5-10(16)17/h8H,1-7H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 286.35 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).