(2S)-2-amino-3,3-dimethylbutanal

C6H13NO — CID 22858847

IUPAC(2S)-2-amino-3,3-dimethylbutanal
SMILESCC(C)(C)[C@H](N)C=O
InChIInChI=1S/C6H13NO/c1-6(2,3)5(7)4-8/h4-5H,7H2,1-3H3/t5-/m1/s1
InChIKeyRQCGWLLNSXDESE-RXMQYKEDSA-N
MW115.18 g/mol
LogP0.56
Rot. Bonds1

About (2S)-2-amino-3,3-dimethylbutanal

(2S)-2-amino-3,3-dimethylbutanal (PubChem CID 22858847) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethylbutanal.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethylbutanal
PubChem CID22858847
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name(2S)-2-amino-3,3-dimethylbutanal
SMILESCC(C)(C)[C@H](N)C=O
InChIInChI=1S/C6H13NO/c1-6(2,3)5(7)4-8/h4-5H,7H2,1-3H3/t5-/m1/s1
InChIKeyRQCGWLLNSXDESE-RXMQYKEDSA-N
XLogP0.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethylbutanal?
The IUPAC name of (2S)-2-amino-3,3-dimethylbutanal (CID 22858847) is (2S)-2-amino-3,3-dimethylbutanal.
What is the SMILES notation for (2S)-2-amino-3,3-dimethylbutanal?
The canonical SMILES for (2S)-2-amino-3,3-dimethylbutanal is CC(C)(C)[C@H](N)C=O.
What is the InChIKey of (2S)-2-amino-3,3-dimethylbutanal?
The InChIKey is RQCGWLLNSXDESE-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H13NO/c1-6(2,3)5(7)4-8/h4-5H,7H2,1-3H3/t5-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethylbutanal?
(2S)-2-amino-3,3-dimethylbutanal has a molecular weight of 115.18 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethylbutanal is sourced from PubChem (CID 22858847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).