2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid

C10H17NO4S — CID 105355585

IUPAC2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid
SMILESCCC(C(=O)O)S(=O)CC(=O)N(C)C1CC1
InChIInChI=1S/C10H17NO4S/c1-3-8(10(13)14)16(15)6-9(12)11(2)7-4-5-7/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyDHBYFJBSFCEHCX-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.22
Rot. Bonds6

About 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid

2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid (PubChem CID 105355585) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid
PubChem CID105355585
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid
SMILESCCC(C(=O)O)S(=O)CC(=O)N(C)C1CC1
InChIInChI=1S/C10H17NO4S/c1-3-8(10(13)14)16(15)6-9(12)11(2)7-4-5-7/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyDHBYFJBSFCEHCX-UHFFFAOYSA-N
XLogP0.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid?
The IUPAC name of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid (CID 105355585) is 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid.
What is the SMILES notation for 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid?
The canonical SMILES for 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid is CCC(C(=O)O)S(=O)CC(=O)N(C)C1CC1.
What is the InChIKey of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid?
The InChIKey is DHBYFJBSFCEHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-3-8(10(13)14)16(15)6-9(12)11(2)7-4-5-7/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid?
2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid has a molecular weight of 247.32 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid is sourced from PubChem (CID 105355585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).