3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid

C10H21NO4S — CID 60915688

IUPAC3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CCS(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-10(2,3)11(6-5-9(12)13)7-8-16(4,14)15/h5-8H2,1-4H3,(H,12,13)
InChIKeyILWWMXXURQYAFY-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.61
Rot. Bonds6

About 3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid

3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid (PubChem CID 60915688) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid
PubChem CID60915688
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CCS(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-10(2,3)11(6-5-9(12)13)7-8-16(4,14)15/h5-8H2,1-4H3,(H,12,13)
InChIKeyILWWMXXURQYAFY-UHFFFAOYSA-N
XLogP0.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one
CID 129036793
4-methyl-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
CID 79864148
3-[tert-butyl(2-propoxyethyl)amino]propanoic acid
CID 106454620
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CID 54926050
3-[bis(methylsulfonyl)amino]propanoic acid
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3-[ethyl(methylsulfonyl)amino]propanoic acid
CID 39239435
2-[methyl(2-methylsulfonylethyl)amino]acetic acid
CID 60915939
3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid
CID 63245389
3-[tert-butyl-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino]propanoic acid
CID 60833823
3-[tert-butyl(difluoromethylsulfonyl)amino]propanoic acid
CID 60829147
3-[tert-butylsulfamoyl(ethyl)amino]propanoic acid
CID 114805730
3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid
CID 60833997

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid (CID 60915688) is 3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)CCS(C)(=O)=O.
What is the InChIKey of 3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid?
The InChIKey is ILWWMXXURQYAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-10(2,3)11(6-5-9(12)13)7-8-16(4,14)15/h5-8H2,1-4H3,(H,12,13).
What are the key properties of 3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid?
3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid has a molecular weight of 251.35 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid is sourced from PubChem (CID 60915688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).