4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium

C13H27NO3SY-2 — CID 161140955

IUPAC4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium
SMILESC[C-](C)C.[CH2-]NC(=O)CCCS(=O)(=O)C(C)(C)C.[Y]
InChIInChI=1S/C9H18NO3S.C4H9.Y/c1-9(2,3)14(12,13)7-5-6-8(11)10-4;1-4(2)3;/h4-7H2,1-3H3,(H,10,11);1-3H3;/q2*-1;
InChIKeyHVAJEUPBWBCRFW-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.51
Rot. Bonds4

About 4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium

4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium (PubChem CID 161140955) has the molecular formula C13H27NO3SY-2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium.

Molecular Properties

Compound Name4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium
PubChem CID161140955
Molecular FormulaC13H27NO3SY-2
Molecular Weight366.34 g/mol
Exact Mass366.08
IUPAC Name4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium
SMILESC[C-](C)C.[CH2-]NC(=O)CCCS(=O)(=O)C(C)(C)C.[Y]
InChIInChI=1S/C9H18NO3S.C4H9.Y/c1-9(2,3)14(12,13)7-5-6-8(11)10-4;1-4(2)3;/h4-7H2,1-3H3,(H,10,11);1-3H3;/q2*-1;
InChIKeyHVAJEUPBWBCRFW-UHFFFAOYSA-N
XLogP2.51
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium?
The IUPAC name of 4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium (CID 161140955) is 4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium.
What is the SMILES notation for 4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium?
The canonical SMILES for 4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium is C[C-](C)C.[CH2-]NC(=O)CCCS(=O)(=O)C(C)(C)C.[Y].
What is the InChIKey of 4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium?
The InChIKey is HVAJEUPBWBCRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3S.C4H9.Y/c1-9(2,3)14(12,13)7-5-6-8(11)10-4;1-4(2)3;/h4-7H2,1-3H3,(H,10,11);1-3H3;/q2*-1;.
What are the key properties of 4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium?
4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium has a molecular weight of 366.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-N-methanidylbutanamide;2-methylpropane;yttrium is sourced from PubChem (CID 161140955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).