methyl 2-acetamido-4-methylpentanoate

C9H17NO3 — CID 559809

IUPACmethyl 2-acetamido-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C9H17NO3/c1-6(2)5-8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)
InChIKeyIIGAKARAJMXVOZ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.71
Rot. Bonds4

About methyl 2-acetamido-4-methylpentanoate

methyl 2-acetamido-4-methylpentanoate (PubChem CID 559809) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-acetamido-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-methylpentanoate
PubChem CID559809
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-acetamido-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C9H17NO3/c1-6(2)5-8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)
InChIKeyIIGAKARAJMXVOZ-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-methylpentanoate?
The IUPAC name of methyl 2-acetamido-4-methylpentanoate (CID 559809) is methyl 2-acetamido-4-methylpentanoate.
What is the SMILES notation for methyl 2-acetamido-4-methylpentanoate?
The canonical SMILES for methyl 2-acetamido-4-methylpentanoate is COC(=O)C(CC(C)C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4-methylpentanoate?
The InChIKey is IIGAKARAJMXVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)5-8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11).
What are the key properties of methyl 2-acetamido-4-methylpentanoate?
methyl 2-acetamido-4-methylpentanoate has a molecular weight of 187.24 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-methylpentanoate is sourced from PubChem (CID 559809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).