(2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide

C9H17N3O — CID 23645890

IUPAC(2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide
SMILESC[C@@H](C#N)NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C9H17N3O/c1-6(5-10)12-8(13)7(11)9(2,3)4/h6-7H,11H2,1-4H3,(H,12,13)/t6-,7+/m0/s1
InChIKeyYHUWLCRDWQAQJY-NKWVEPMBSA-N
MW183.25 g/mol
LogP0.39
Rot. Bonds2

About (2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide (PubChem CID 23645890) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide
PubChem CID23645890
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name(2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide
SMILESC[C@@H](C#N)NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C9H17N3O/c1-6(5-10)12-8(13)7(11)9(2,3)4/h6-7H,11H2,1-4H3,(H,12,13)/t6-,7+/m0/s1
InChIKeyYHUWLCRDWQAQJY-NKWVEPMBSA-N
XLogP0.39
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide (CID 23645890) is (2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide is C[C@@H](C#N)NC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide?
The InChIKey is YHUWLCRDWQAQJY-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H17N3O/c1-6(5-10)12-8(13)7(11)9(2,3)4/h6-7H,11H2,1-4H3,(H,12,13)/t6-,7+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide has a molecular weight of 183.25 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-1-cyanoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23645890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).