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

C8H15NO3 — CID 638154

IUPACmethyl (2S)-2-acetamido-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)/t7-/m0/s1
InChIKeyKCHNPFJMSOGXIT-ZETCQYMHSA-N
MW173.21 g/mol
LogP0.32
Rot. Bonds3

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

methyl (2S)-2-acetamido-3-methylbutanoate (PubChem CID 638154) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-methylbutanoate
PubChem CID638154
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namemethyl (2S)-2-acetamido-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)/t7-/m0/s1
InChIKeyKCHNPFJMSOGXIT-ZETCQYMHSA-N
XLogP0.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.32
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-methylbutanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-methylbutanoate (CID 638154) is methyl (2S)-2-acetamido-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-methylbutanoate is COC(=O)[C@@H](NC(C)=O)C(C)C.
What is the InChIKey of methyl (2S)-2-acetamido-3-methylbutanoate?
The InChIKey is KCHNPFJMSOGXIT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-methylbutanoate?
methyl (2S)-2-acetamido-3-methylbutanoate has a molecular weight of 173.21 g/mol, XLogP of 0.32, 3 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-methylbutanoate is sourced from PubChem (CID 638154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).