2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid

C12H21NO4S — CID 65441379

IUPAC2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CNC(=O)CS(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO4S/c1-9(2)6-13-10(14)7-18(17)8-12(3-4-12)5-11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOPBSPNLXVGZKIA-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.76
Rot. Bonds8

About 2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 65441379) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
PubChem CID65441379
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CNC(=O)CS(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO4S/c1-9(2)6-13-10(14)7-18(17)8-12(3-4-12)5-11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOPBSPNLXVGZKIA-UHFFFAOYSA-N
XLogP0.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid (CID 65441379) is 2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid is CC(C)CNC(=O)CS(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is OPBSPNLXVGZKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-9(2)6-13-10(14)7-18(17)8-12(3-4-12)5-11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 275.37 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(2-methylpropylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).