N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide

C9H17NO2 — CID 101481663

IUPACN-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C9H17NO2/c1-4-9(12)10-8(6-11)5-7(2)3/h4,7-8,11H,1,5-6H2,2-3H3,(H,10,12)/t8-/m0/s1
InChIKeyKPXOPTGJJSZNOC-QMMMGPOBSA-N
MW171.24 g/mol
LogP0.70
Rot. Bonds5

About N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide

N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide (PubChem CID 101481663) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide
PubChem CID101481663
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC NameN-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C9H17NO2/c1-4-9(12)10-8(6-11)5-7(2)3/h4,7-8,11H,1,5-6H2,2-3H3,(H,10,12)/t8-/m0/s1
InChIKeyKPXOPTGJJSZNOC-QMMMGPOBSA-N
XLogP0.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide?
The IUPAC name of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide (CID 101481663) is N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide?
The canonical SMILES for N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide is C=CC(=O)N[C@H](CO)CC(C)C.
What is the InChIKey of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide?
The InChIKey is KPXOPTGJJSZNOC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-9(12)10-8(6-11)5-7(2)3/h4,7-8,11H,1,5-6H2,2-3H3,(H,10,12)/t8-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide?
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide has a molecular weight of 171.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide is sourced from PubChem (CID 101481663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).