2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid

C13H23NO5S — CID 65442524

IUPAC2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
SMILESCCC(C)NC(=O)C(C)S(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H23NO5S/c1-4-9(2)14-12(17)10(3)20(18,19)8-13(5-6-13)7-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyNKLUVLHUBMWCNU-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.96
Rot. Bonds8

About 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid

2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65442524) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65442524
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
SMILESCCC(C)NC(=O)C(C)S(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H23NO5S/c1-4-9(2)14-12(17)10(3)20(18,19)8-13(5-6-13)7-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyNKLUVLHUBMWCNU-UHFFFAOYSA-N
XLogP0.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid (CID 65442524) is 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid is CCC(C)NC(=O)C(C)S(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is NKLUVLHUBMWCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-4-9(2)14-12(17)10(3)20(18,19)8-13(5-6-13)7-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).