methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate

C12H18N2O4 — CID 71725581

IUPACmethyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate
SMILESC#CC[C@H](NC(C)=O)C(=O)NC(C)(C)C(=O)OC
InChIInChI=1S/C12H18N2O4/c1-6-7-9(13-8(2)15)10(16)14-12(3,4)11(17)18-5/h1,9H,7H2,2-5H3,(H,13,15)(H,14,16)/t9-/m0/s1
InChIKeyJQPAFYXVWWZLNG-VIFPVBQESA-N
MW254.29 g/mol
LogP-0.42
Rot. Bonds5

About methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate

methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate (PubChem CID 71725581) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate
PubChem CID71725581
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate
SMILESC#CC[C@H](NC(C)=O)C(=O)NC(C)(C)C(=O)OC
InChIInChI=1S/C12H18N2O4/c1-6-7-9(13-8(2)15)10(16)14-12(3,4)11(17)18-5/h1,9H,7H2,2-5H3,(H,13,15)(H,14,16)/t9-/m0/s1
InChIKeyJQPAFYXVWWZLNG-VIFPVBQESA-N
XLogP-0.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate (CID 71725581) is methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate is C#CC[C@H](NC(C)=O)C(=O)NC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate?
The InChIKey is JQPAFYXVWWZLNG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O4/c1-6-7-9(13-8(2)15)10(16)14-12(3,4)11(17)18-5/h1,9H,7H2,2-5H3,(H,13,15)(H,14,16)/t9-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate?
methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate has a molecular weight of 254.29 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-acetamidopent-4-ynoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 71725581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).