methyl (2S)-2-acetamido-3-methylpentanoate

C9H17NO3 — CID 14383448

IUPACmethyl (2S)-2-acetamido-3-methylpentanoate
SMILESCCC(C)[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-5-6(2)8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t6?,8-/m0/s1
InChIKeyJPQWQTHLAKUOOA-XDKWHASVSA-N
MW187.24 g/mol
LogP0.71
Rot. Bonds4

About methyl (2S)-2-acetamido-3-methylpentanoate

methyl (2S)-2-acetamido-3-methylpentanoate (PubChem CID 14383448) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-methylpentanoate
PubChem CID14383448
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl (2S)-2-acetamido-3-methylpentanoate
SMILESCCC(C)[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-5-6(2)8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t6?,8-/m0/s1
InChIKeyJPQWQTHLAKUOOA-XDKWHASVSA-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 (2S)-2-acetamido-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-methylpentanoate (CID 14383448) is methyl (2S)-2-acetamido-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-methylpentanoate is CCC(C)[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetamido-3-methylpentanoate?
The InChIKey is JPQWQTHLAKUOOA-XDKWHASVSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-6(2)8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t6?,8-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-methylpentanoate?
methyl (2S)-2-acetamido-3-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 (2S)-2-acetamido-3-methylpentanoate is sourced from PubChem (CID 14383448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).