2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid

C12H21NO5S — CID 65441736

IUPAC2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
SMILESCCCNC(=O)C(C)S(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO5S/c1-3-6-13-11(16)9(2)19(17,18)8-12(4-5-12)7-10(14)15/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyNOTFLURDXYRREA-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.57
Rot. Bonds8

About 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid

2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65441736) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65441736
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
SMILESCCCNC(=O)C(C)S(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO5S/c1-3-6-13-11(16)9(2)19(17,18)8-12(4-5-12)7-10(14)15/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyNOTFLURDXYRREA-UHFFFAOYSA-N
XLogP0.57
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid (CID 65441736) is 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid is CCCNC(=O)C(C)S(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is NOTFLURDXYRREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-3-6-13-11(16)9(2)19(17,18)8-12(4-5-12)7-10(14)15/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 291.37 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).