2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid

C13H27NO4S — CID 141336353

IUPAC2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid
SMILESCCS(=O)(=O)N(C(C)C)C(C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C13H27NO4S/c1-8-19(17,18)14(11(6)7)13(9(2)3,10(4)5)12(15)16/h9-11H,8H2,1-7H3,(H,15,16)
InChIKeyJYDVWTOHHOOIIQ-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.18
Rot. Bonds7

About 2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid

2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid (PubChem CID 141336353) has the molecular formula C13H27NO4S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid
PubChem CID141336353
Molecular FormulaC13H27NO4S
Molecular Weight293.43 g/mol
Exact Mass293.17
IUPAC Name2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid
SMILESCCS(=O)(=O)N(C(C)C)C(C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C13H27NO4S/c1-8-19(17,18)14(11(6)7)13(9(2)3,10(4)5)12(15)16/h9-11H,8H2,1-7H3,(H,15,16)
InChIKeyJYDVWTOHHOOIIQ-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid (CID 141336353) is 2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid is CCS(=O)(=O)N(C(C)C)C(C(=O)O)(C(C)C)C(C)C.
What is the InChIKey of 2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid?
The InChIKey is JYDVWTOHHOOIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S/c1-8-19(17,18)14(11(6)7)13(9(2)3,10(4)5)12(15)16/h9-11H,8H2,1-7H3,(H,15,16).
What are the key properties of 2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid?
2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid has a molecular weight of 293.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethylsulfonyl(propan-2-yl)amino]-3-methyl-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 141336353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).