(2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide

C13H23IN2O2 — CID 142005588

IUPAC(2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide
SMILESC/C=C/C[C@H](C(N)=O)C(CC(C)(C)C)C(=O)NI
InChIInChI=1S/C13H23IN2O2/c1-5-6-7-9(11(15)17)10(12(18)16-14)8-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H2,15,17)(H,16,18)/b6-5+/t9-,10?/m0/s1
InChIKeyZGCUVCYNROIYFM-JFJMBRGZSA-N
MW366.24 g/mol
LogP2.57
Rot. Bonds6

About (2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide

(2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide (PubChem CID 142005588) has the molecular formula C13H23IN2O2 and a molecular weight of 366.24 g/mol. Its IUPAC name is (2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide.

Molecular Properties

Compound Name(2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide
PubChem CID142005588
Molecular FormulaC13H23IN2O2
Molecular Weight366.24 g/mol
Exact Mass366.08
IUPAC Name(2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide
SMILESC/C=C/C[C@H](C(N)=O)C(CC(C)(C)C)C(=O)NI
InChIInChI=1S/C13H23IN2O2/c1-5-6-7-9(11(15)17)10(12(18)16-14)8-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H2,15,17)(H,16,18)/b6-5+/t9-,10?/m0/s1
InChIKeyZGCUVCYNROIYFM-JFJMBRGZSA-N
XLogP2.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide?
The IUPAC name of (2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide (CID 142005588) is (2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide.
What is the SMILES notation for (2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide?
The canonical SMILES for (2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide is C/C=C/C[C@H](C(N)=O)C(CC(C)(C)C)C(=O)NI.
What is the InChIKey of (2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide?
The InChIKey is ZGCUVCYNROIYFM-JFJMBRGZSA-N. The full InChI is InChI=1S/C13H23IN2O2/c1-5-6-7-9(11(15)17)10(12(18)16-14)8-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H2,15,17)(H,16,18)/b6-5+/t9-,10?/m0/s1.
What are the key properties of (2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide?
(2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide has a molecular weight of 366.24 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-but-2-enyl]-3-(2,2-dimethylpropyl)-N'-iodobutanediamide is sourced from PubChem (CID 142005588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).