(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide

C11H19N3O — CID 23645885

IUPAC(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide
SMILESC=CCN(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C11H19N3O/c1-5-7-14(8-6-12)10(15)9(13)11(2,3)4/h5,9H,1,7-8,13H2,2-4H3/t9-/m1/s1
InChIKeyHMECNQNCYAFYFS-SECBINFHSA-N
MW209.29 g/mol
LogP0.90
Rot. Bonds4

About (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide

(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide (PubChem CID 23645885) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide
PubChem CID23645885
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide
SMILESC=CCN(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C11H19N3O/c1-5-7-14(8-6-12)10(15)9(13)11(2,3)4/h5,9H,1,7-8,13H2,2-4H3/t9-/m1/s1
InChIKeyHMECNQNCYAFYFS-SECBINFHSA-N
XLogP0.90
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(cyanomethyl)-N-ethyl-3,3-dimethylbutanamide
CID 10130367
(2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide
CID 23645883
(2S)-2-amino-N-[(1S)-1-cyanoethyl]-N,3,3-trimethylbutanamide
CID 23645888
(2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide
CID 23645884
(2S)-2-amino-N-[(1R)-1-cyanoethyl]-N,3,3-trimethylbutanamide
CID 23645889
(2S)-2-amino-3-methyl-N,N-bis(prop-2-enyl)butanamide
CID 28197686
(S,S) 1-(2-Amino-3,3-dimethyl-butyryl)-2,5-dihydro-1H-pyrrole-2-carbonitrile
CID 9859131
1-(2-Amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile
CID 18772252
2-amino-N-(1-cyanoethyl)-N,3,3-trimethylbutanamide
CID 23595868
2-amino-N-(cyanomethyl)-N-ethyl-3,3-dimethylbutanamide
CID 23595880
2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide
CID 23595881
(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide
CID 58594172

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide?
The IUPAC name of (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide (CID 23645885) is (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide is C=CCN(CC#N)C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide?
The InChIKey is HMECNQNCYAFYFS-SECBINFHSA-N. The full InChI is InChI=1S/C11H19N3O/c1-5-7-14(8-6-12)10(15)9(13)11(2,3)4/h5,9H,1,7-8,13H2,2-4H3/t9-/m1/s1.
What are the key properties of (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide?
(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-prop-2-enylbutanamide has a molecular weight of 209.29 g/mol, XLogP of 0.90, 4 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)-3,3-dimethyl-N-prop-2-enylbutanamide is sourced from PubChem (CID 23645885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).