(2S)-2-acetamido-3,3-dimethylbutanoic acid

C8H15NO3 — CID 11469346

IUPAC(2S)-2-acetamido-3,3-dimethylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C8H15NO3/c1-5(10)9-6(7(11)12)8(2,3)4/h6H,1-4H3,(H,9,10)(H,11,12)/t6-/m1/s1
InChIKeyWPPXAQGLXQAVTE-ZCFIWIBFSA-N
MW173.21 g/mol
LogP0.62
Rot. Bonds2

About (2S)-2-acetamido-3,3-dimethylbutanoic acid

(2S)-2-acetamido-3,3-dimethylbutanoic acid (PubChem CID 11469346) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (2S)-2-acetamido-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3,3-dimethylbutanoic acid
PubChem CID11469346
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(2S)-2-acetamido-3,3-dimethylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C8H15NO3/c1-5(10)9-6(7(11)12)8(2,3)4/h6H,1-4H3,(H,9,10)(H,11,12)/t6-/m1/s1
InChIKeyWPPXAQGLXQAVTE-ZCFIWIBFSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-acetamido-3,3-dimethylbutanoic acid (CID 11469346) is (2S)-2-acetamido-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-acetamido-3,3-dimethylbutanoic acid is CC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-acetamido-3,3-dimethylbutanoic acid?
The InChIKey is WPPXAQGLXQAVTE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5(10)9-6(7(11)12)8(2,3)4/h6H,1-4H3,(H,9,10)(H,11,12)/t6-/m1/s1.
What are the key properties of (2S)-2-acetamido-3,3-dimethylbutanoic acid?
(2S)-2-acetamido-3,3-dimethylbutanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3,3-dimethylbutanoic acid is sourced from PubChem (CID 11469346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).