trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid

C10H16N2O6S — CID 71034522

IUPACtrans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid
SMILESCCNC(=O)NC(=O)CCS(=O)(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C10H16N2O6S/c1-2-11-10(16)12-8(13)3-4-19(17,18)7-5-6(7)9(14)15/h6-7H,2-5H2,1H3,(H,14,15)(H2,11,12,13,16)/t6-,7-/m1/s1
InChIKeyKBNKRVRVROIDRD-RNFRBKRXSA-N
MW292.31 g/mol
LogP-0.89
Rot. Bonds6

About trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid

trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid (PubChem CID 71034522) has the molecular formula C10H16N2O6S and a molecular weight of 292.31 g/mol. Its IUPAC name is trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid
PubChem CID71034522
Molecular FormulaC10H16N2O6S
Molecular Weight292.31 g/mol
Exact Mass292.07
IUPAC Nametrans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid
SMILESCCNC(=O)NC(=O)CCS(=O)(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C10H16N2O6S/c1-2-11-10(16)12-8(13)3-4-19(17,18)7-5-6(7)9(14)15/h6-7H,2-5H2,1H3,(H,14,15)(H2,11,12,13,16)/t6-,7-/m1/s1
InChIKeyKBNKRVRVROIDRD-RNFRBKRXSA-N
XLogP-0.89
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid (CID 71034522) is trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid is CCNC(=O)NC(=O)CCS(=O)(=O)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid?
The InChIKey is KBNKRVRVROIDRD-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H16N2O6S/c1-2-11-10(16)12-8(13)3-4-19(17,18)7-5-6(7)9(14)15/h6-7H,2-5H2,1H3,(H,14,15)(H2,11,12,13,16)/t6-,7-/m1/s1.
What are the key properties of trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid has a molecular weight of 292.31 g/mol, XLogP of -0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[3-(ethylcarbamoylamino)-3-oxopropyl]sulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 71034522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).