(2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide

C8H15N3O — CID 23645882

IUPAC(2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)CC#N
InChIInChI=1S/C8H15N3O/c1-6(2)7(10)8(12)11(3)5-4-9/h6-7H,5,10H2,1-3H3/t7-/m0/s1
InChIKeyADJUMEYAFIKNCC-ZETCQYMHSA-N
MW169.23 g/mol
LogP-0.05
Rot. Bonds3

About (2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide

(2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide (PubChem CID 23645882) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide
PubChem CID23645882
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name(2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)CC#N
InChIInChI=1S/C8H15N3O/c1-6(2)7(10)8(12)11(3)5-4-9/h6-7H,5,10H2,1-3H3/t7-/m0/s1
InChIKeyADJUMEYAFIKNCC-ZETCQYMHSA-N
XLogP-0.05
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide (CID 23645882) is (2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide is CC(C)[C@H](N)C(=O)N(C)CC#N.
What is the InChIKey of (2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide?
The InChIKey is ADJUMEYAFIKNCC-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15N3O/c1-6(2)7(10)8(12)11(3)5-4-9/h6-7H,5,10H2,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide?
(2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide has a molecular weight of 169.23 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 23645882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).