(3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide

C16H30N2O2 — CID 59040908

IUPAC(3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide
SMILESC/C=C/CC(C(N)=O)[C@H](C(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-8-9-10-11(13(17)19)12(15(2,3)4)14(20)18-16(5,6)7/h8-9,11-12H,10H2,1-7H3,(H2,17,19)(H,18,20)/b9-8+/t11?,12-/m1/s1
InChIKeyZCTLSTOVSZLHBZ-FYODLMAKSA-N
MW282.43 g/mol
LogP2.63
Rot. Bonds5

About (3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide

(3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide (PubChem CID 59040908) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide.

Molecular Properties

Compound Name(3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide
PubChem CID59040908
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name(3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide
SMILESC/C=C/CC(C(N)=O)[C@H](C(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-8-9-10-11(13(17)19)12(15(2,3)4)14(20)18-16(5,6)7/h8-9,11-12H,10H2,1-7H3,(H2,17,19)(H,18,20)/b9-8+/t11?,12-/m1/s1
InChIKeyZCTLSTOVSZLHBZ-FYODLMAKSA-N
XLogP2.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.63
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 (3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide?
The IUPAC name of (3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide (CID 59040908) is (3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide.
What is the SMILES notation for (3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide?
The canonical SMILES for (3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide is C/C=C/CC(C(N)=O)[C@H](C(=O)NC(C)(C)C)C(C)(C)C.
What is the InChIKey of (3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide?
The InChIKey is ZCTLSTOVSZLHBZ-FYODLMAKSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-8-9-10-11(13(17)19)12(15(2,3)4)14(20)18-16(5,6)7/h8-9,11-12H,10H2,1-7H3,(H2,17,19)(H,18,20)/b9-8+/t11?,12-/m1/s1.
What are the key properties of (3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide?
(3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide has a molecular weight of 282.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(E)-but-2-enyl]-N',3-ditert-butylbutanediamide is sourced from PubChem (CID 59040908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).