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

C12H21NO4S — CID 65441370

IUPAC2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCCCCNC(=O)CS(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO4S/c1-2-3-6-13-10(14)8-18(17)9-12(4-5-12)7-11(15)16/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyOHXLBFZTMMDSQH-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.91
Rot. Bonds9

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

2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 65441370) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
PubChem CID65441370
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCCCCNC(=O)CS(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO4S/c1-2-3-6-13-10(14)8-18(17)9-12(4-5-12)7-11(15)16/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyOHXLBFZTMMDSQH-UHFFFAOYSA-N
XLogP0.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid (CID 65441370) is 2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid is CCCCNC(=O)CS(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is OHXLBFZTMMDSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-2-3-6-13-10(14)8-18(17)9-12(4-5-12)7-11(15)16/h2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 275.37 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(butylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).