(2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane

C18H34N2O2 — CID 159568818

IUPAC(2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane
SMILESC.C/C=C/C[C@H](C(N)=O)C(CC1CCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H30N2O2.CH4/c1-5-6-10-13(15(18)20)14(11-12-8-7-9-12)16(21)19-17(2,3)4;/h5-6,12-14H,7-11H2,1-4H3,(H2,18,20)(H,19,21);1H4/b6-5+;/t13-,14?;/m0./s1
InChIKeyMHNZZEIBJYBVTB-AWFXCNCVSA-N
MW310.48 g/mol
LogP3.41
Rot. Bonds7

About (2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane

(2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane (PubChem CID 159568818) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane.

Molecular Properties

Compound Name(2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane
PubChem CID159568818
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name(2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane
SMILESC.C/C=C/C[C@H](C(N)=O)C(CC1CCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H30N2O2.CH4/c1-5-6-10-13(15(18)20)14(11-12-8-7-9-12)16(21)19-17(2,3)4;/h5-6,12-14H,7-11H2,1-4H3,(H2,18,20)(H,19,21);1H4/b6-5+;/t13-,14?;/m0./s1
InChIKeyMHNZZEIBJYBVTB-AWFXCNCVSA-N
XLogP3.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane?
The IUPAC name of (2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane (CID 159568818) is (2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane.
What is the SMILES notation for (2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane?
The canonical SMILES for (2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane is C.C/C=C/C[C@H](C(N)=O)C(CC1CCC1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane?
The InChIKey is MHNZZEIBJYBVTB-AWFXCNCVSA-N. The full InChI is InChI=1S/C17H30N2O2.CH4/c1-5-6-10-13(15(18)20)14(11-12-8-7-9-12)16(21)19-17(2,3)4;/h5-6,12-14H,7-11H2,1-4H3,(H2,18,20)(H,19,21);1H4/b6-5+;/t13-,14?;/m0./s1.
What are the key properties of (2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane?
(2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane has a molecular weight of 310.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclobutylmethyl)butanediamide;methane is sourced from PubChem (CID 159568818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).