N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide

C10H19NO2 — CID 79246633

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C10H19NO2/c1-7(2)5-10(13)11-9(6-12)8(3)4/h5,8-9,12H,6H2,1-4H3,(H,11,13)/t9-/m1/s1
InChIKeyPDSHQYJRUTUXKP-SECBINFHSA-N
MW185.27 g/mol
LogP1.09
Rot. Bonds4

About N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide (PubChem CID 79246633) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide
PubChem CID79246633
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C10H19NO2/c1-7(2)5-10(13)11-9(6-12)8(3)4/h5,8-9,12H,6H2,1-4H3,(H,11,13)/t9-/m1/s1
InChIKeyPDSHQYJRUTUXKP-SECBINFHSA-N
XLogP1.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide (CID 79246633) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide is CC(C)=CC(=O)N[C@H](CO)C(C)C.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide?
The InChIKey is PDSHQYJRUTUXKP-SECBINFHSA-N. The full InChI is InChI=1S/C10H19NO2/c1-7(2)5-10(13)11-9(6-12)8(3)4/h5,8-9,12H,6H2,1-4H3,(H,11,13)/t9-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide has a molecular weight of 185.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 79246633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).