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

C12H23N3O — CID 23645884

IUPAC(2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide
SMILESCCCCN(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H23N3O/c1-5-6-8-15(9-7-13)11(16)10(14)12(2,3)4/h10H,5-6,8-9,14H2,1-4H3/t10-/m1/s1
InChIKeyPCWVHZMRXVIRBL-SNVBAGLBSA-N
MW225.34 g/mol
LogP1.51
Rot. Bonds5

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

(2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide (PubChem CID 23645884) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide
PubChem CID23645884
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide
SMILESCCCCN(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H23N3O/c1-5-6-8-15(9-7-13)11(16)10(14)12(2,3)4/h10H,5-6,8-9,14H2,1-4H3/t10-/m1/s1
InChIKeyPCWVHZMRXVIRBL-SNVBAGLBSA-N
XLogP1.51
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.51
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-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide (CID 23645884) is (2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide is CCCCN(CC#N)C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide?
The InChIKey is PCWVHZMRXVIRBL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23N3O/c1-5-6-8-15(9-7-13)11(16)10(14)12(2,3)4/h10H,5-6,8-9,14H2,1-4H3/t10-/m1/s1.
What are the key properties of (2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide has a molecular weight of 225.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 23645884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).