4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid

C9H19NO6S2 — CID 82839470

IUPAC4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H19NO6S2/c1-8(2)10(6-4-5-9(11)12)18(15,16)7-17(3,13)14/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyKYWYJECKQMEBMH-UHFFFAOYSA-N
MW301.39 g/mol
LogP-0.11
Rot. Bonds8

About 4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid

4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid (PubChem CID 82839470) has the molecular formula C9H19NO6S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid
PubChem CID82839470
Molecular FormulaC9H19NO6S2
Molecular Weight301.39 g/mol
Exact Mass301.07
IUPAC Name4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H19NO6S2/c1-8(2)10(6-4-5-9(11)12)18(15,16)7-17(3,13)14/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyKYWYJECKQMEBMH-UHFFFAOYSA-N
XLogP-0.11
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[Difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829785
4-[Ethyl(methylsulfonyl)amino]butanoic acid
CID 39242296
4-[Butan-2-yl(butyl)sulfamoyl]butanoic acid
CID 54876216
4-[(1,1-Dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60827639
4-[Methylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60828942
4-[Propan-2-yl(propylsulfonyl)amino]butanoic acid
CID 60829099
4-[Butylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829262
4-[Ethylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829263
4-[Propan-2-yl(propan-2-ylsulfonyl)amino]butanoic acid
CID 60859940
4-[2-Methylsulfonylethyl(propan-2-yl)amino]butanoic acid
CID 60915577
4-[(2-Methoxy-2-oxoethyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 61359340
4-[(4-Methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 61457143

Frequently Asked Questions

What is the IUPAC name of 4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid (CID 82839470) is 4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of 4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid?
The InChIKey is KYWYJECKQMEBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO6S2/c1-8(2)10(6-4-5-9(11)12)18(15,16)7-17(3,13)14/h8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid?
4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid has a molecular weight of 301.39 g/mol, XLogP of -0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methylsulfonylmethylsulfonyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 82839470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).