(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide

C11H21N3O — CID 58594172

IUPAC(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide
SMILESCC(C)N(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C11H21N3O/c1-8(2)14(7-6-12)10(15)9(13)11(3,4)5/h8-9H,7,13H2,1-5H3/t9-/m1/s1
InChIKeyUZHGDWOJJWAOPG-SECBINFHSA-N
MW211.31 g/mol
LogP1.12
Rot. Bonds3

About (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide

(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide (PubChem CID 58594172) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide
PubChem CID58594172
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide
SMILESCC(C)N(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C11H21N3O/c1-8(2)14(7-6-12)10(15)9(13)11(3,4)5/h8-9H,7,13H2,1-5H3/t9-/m1/s1
InChIKeyUZHGDWOJJWAOPG-SECBINFHSA-N
XLogP1.12
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.12
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)-3,3-dimethyl-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide (CID 58594172) is (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide is CC(C)N(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-propan-2-ylbutanamide?
The InChIKey is UZHGDWOJJWAOPG-SECBINFHSA-N. The full InChI is InChI=1S/C11H21N3O/c1-8(2)14(7-6-12)10(15)9(13)11(3,4)5/h8-9H,7,13H2,1-5H3/t9-/m1/s1.
What are the key properties of (2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide?
(2S)-2-amino-N-(cyanomethyl)-3,3-dimethyl-N-propan-2-ylbutanamide has a molecular weight of 211.31 g/mol, XLogP of 1.12, 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)-3,3-dimethyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 58594172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).