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

C14H31NO3SY-2 — CID 158564788

IUPAC4-tert-butylsulfonyl-N-methanidylbutanamide;methane;2-methylpropane;yttrium
SMILESC.C[C-](C)C.[CH2-]NC(=O)CCCS(=O)(=O)C(C)(C)C.[Y]
InChIInChI=1S/C9H18NO3S.C4H9.CH4.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;1H4;/q2*-1;;
InChIKeyOJKFRTVJKYZRPF-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.14
Rot. Bonds4

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

4-tert-butylsulfonyl-N-methanidylbutanamide;methane;2-methylpropane;yttrium (PubChem CID 158564788) has the molecular formula C14H31NO3SY-2 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-N-methanidylbutanamide;methane;2-methylpropane;yttrium.

Molecular Properties

Compound Name4-tert-butylsulfonyl-N-methanidylbutanamide;methane;2-methylpropane;yttrium
PubChem CID158564788
Molecular FormulaC14H31NO3SY-2
Molecular Weight382.38 g/mol
Exact Mass382.11
IUPAC Name4-tert-butylsulfonyl-N-methanidylbutanamide;methane;2-methylpropane;yttrium
SMILESC.C[C-](C)C.[CH2-]NC(=O)CCCS(=O)(=O)C(C)(C)C.[Y]
InChIInChI=1S/C9H18NO3S.C4H9.CH4.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;1H4;/q2*-1;;
InChIKeyOJKFRTVJKYZRPF-UHFFFAOYSA-N
XLogP3.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.14
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;methane;2-methylpropane;yttrium?
The IUPAC name of 4-tert-butylsulfonyl-N-methanidylbutanamide;methane;2-methylpropane;yttrium (CID 158564788) is 4-tert-butylsulfonyl-N-methanidylbutanamide;methane;2-methylpropane;yttrium.
What is the SMILES notation for 4-tert-butylsulfonyl-N-methanidylbutanamide;methane;2-methylpropane;yttrium?
The canonical SMILES for 4-tert-butylsulfonyl-N-methanidylbutanamide;methane;2-methylpropane;yttrium is C.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;methane;2-methylpropane;yttrium?
The InChIKey is OJKFRTVJKYZRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3S.C4H9.CH4.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;1H4;/q2*-1;;.
What are the key properties of 4-tert-butylsulfonyl-N-methanidylbutanamide;methane;2-methylpropane;yttrium?
4-tert-butylsulfonyl-N-methanidylbutanamide;methane;2-methylpropane;yttrium has a molecular weight of 382.38 g/mol, XLogP of 3.14, 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;methane;2-methylpropane;yttrium is sourced from PubChem (CID 158564788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).