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

C9H17N3O — CID 23645883

IUPAC(2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide
SMILESCN(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C9H17N3O/c1-9(2,3)7(11)8(13)12(4)6-5-10/h7H,6,11H2,1-4H3/t7-/m1/s1
InChIKeyXPGJDPLFMWNERF-SSDOTTSWSA-N
MW183.25 g/mol
LogP0.34
Rot. Bonds2

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

(2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide (PubChem CID 23645883) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide
PubChem CID23645883
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name(2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide
SMILESCN(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C9H17N3O/c1-9(2,3)7(11)8(13)12(4)6-5-10/h7H,6,11H2,1-4H3/t7-/m1/s1
InChIKeyXPGJDPLFMWNERF-SSDOTTSWSA-N
XLogP0.34
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

FE-999011
CID 10130510
(2S)-2-amino-N-(cyanomethyl)-N-ethyl-3,3-dimethylbutanamide
CID 10130367
(2S)-2-amino-N-(cyanomethyl)-N,3-dimethylbutanamide
CID 23645882
(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-(prop-2-en-1-yl)butanamide
CID 23645885
(2S)-2-amino-N-(cyanomethyl)-N-cyclobutyl-3,3-dimethylbutanamide
CID 23645887
(2S)-2-amino-N-[(1S)-1-cyanoethyl]-N,3,3-trimethylbutanamide
CID 23645888
(2S)-2-amino-N-(cyanomethyl)-N-cyclopropyl-3,3-dimethylbutanamide
CID 23645886
(2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide
CID 23645890
(2S)-2-amino-N-butyl-N-(cyanomethyl)-3,3-dimethylbutanamide
CID 23645884
2-Amino-3,3-dimethyl-1-pyrrolidin-1-yl-butan-1-one
CID 61148520
(2S)-2-amino-N-[(1R)-1-cyanoethyl]-N,3,3-trimethylbutanamide
CID 23645889
(2S)-2-amino-N-(1-cyano-1-methylethyl)-3,3-dimethylbutanamide
CID 23645891

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide (CID 23645883) is (2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide is CN(CC#N)C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide?
The InChIKey is XPGJDPLFMWNERF-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17N3O/c1-9(2,3)7(11)8(13)12(4)6-5-10/h7H,6,11H2,1-4H3/t7-/m1/s1.
What are the key properties of (2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide?
(2S)-2-amino-N-(cyanomethyl)-N,3,3-trimethylbutanamide has a molecular weight of 183.25 g/mol, XLogP of 0.34, 2 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,3,3-trimethylbutanamide is sourced from PubChem (CID 23645883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).