4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid

C13H23NO5S — CID 66476646

IUPAC4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
SMILESCC1(C)C(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO5S/c1-12(2)9(13(12,3)4)10(15)14-8(11(16)17)6-7-20(5,18)19/h8-9H,6-7H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyXELAMSYKQUBSGB-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.67
Rot. Bonds6

About 4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid

4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid (PubChem CID 66476646) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
PubChem CID66476646
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
SMILESCC1(C)C(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO5S/c1-12(2)9(13(12,3)4)10(15)14-8(11(16)17)6-7-20(5,18)19/h8-9H,6-7H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyXELAMSYKQUBSGB-UHFFFAOYSA-N
XLogP0.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid (CID 66476646) is 4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid is CC1(C)C(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C1(C)C.
What is the InChIKey of 4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid?
The InChIKey is XELAMSYKQUBSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-12(2)9(13(12,3)4)10(15)14-8(11(16)17)6-7-20(5,18)19/h8-9H,6-7H2,1-5H3,(H,14,15)(H,16,17).
What are the key properties of 4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid?
4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid is sourced from PubChem (CID 66476646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).