methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate

C13H25NO2 — CID 10680820

IUPACmethyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NCCC=C(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)7-6-8-14-12(9-11(3)4)13(15)16-5/h7,11-12,14H,6,8-9H2,1-5H3/t12-/m0/s1
InChIKeyRFWORJSRACGHCS-LBPRGKRZSA-N
MW227.35 g/mol
LogP2.52
Rot. Bonds7

About methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate

methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate (PubChem CID 10680820) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate
PubChem CID10680820
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NCCC=C(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)7-6-8-14-12(9-11(3)4)13(15)16-5/h7,11-12,14H,6,8-9H2,1-5H3/t12-/m0/s1
InChIKeyRFWORJSRACGHCS-LBPRGKRZSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate 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 methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate (CID 10680820) is methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate is COC(=O)[C@H](CC(C)C)NCCC=C(C)C.
What is the InChIKey of methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate?
The InChIKey is RFWORJSRACGHCS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)7-6-8-14-12(9-11(3)4)13(15)16-5/h7,11-12,14H,6,8-9H2,1-5H3/t12-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate?
methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate has a molecular weight of 227.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate is sourced from PubChem (CID 10680820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).