3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid

C10H21NO4S — CID 63688792

IUPAC3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H21NO4S/c1-6-11(7-8(2)9(12)13)16(14,15)10(3,4)5/h8H,6-7H2,1-5H3,(H,12,13)
InChIKeySWENPGOCYRWFTA-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.16
Rot. Bonds5

About 3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid

3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 63688792) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID63688792
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H21NO4S/c1-6-11(7-8(2)9(12)13)16(14,15)10(3,4)5/h8H,6-7H2,1-5H3,(H,12,13)
InChIKeySWENPGOCYRWFTA-UHFFFAOYSA-N
XLogP1.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid (CID 63688792) is 3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)S(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is SWENPGOCYRWFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-6-11(7-8(2)9(12)13)16(14,15)10(3,4)5/h8H,6-7H2,1-5H3,(H,12,13).
What are the key properties of 3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid?
3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 251.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 63688792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).