(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide

C12H23N3O — CID 61162671

IUPAC(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide
SMILESCC(C)CN(CCC#N)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H23N3O/c1-9(2)8-15(7-5-6-13)12(16)11(14)10(3)4/h9-11H,5,7-8,14H2,1-4H3/t11-/m0/s1
InChIKeyACOAVUTUXHYBDU-NSHDSACASA-N
MW225.34 g/mol
LogP1.37
Rot. Bonds6

About (2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide

(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide (PubChem CID 61162671) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide
PubChem CID61162671
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide
SMILESCC(C)CN(CCC#N)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H23N3O/c1-9(2)8-15(7-5-6-13)12(16)11(14)10(3)4/h9-11H,5,7-8,14H2,1-4H3/t11-/m0/s1
InChIKeyACOAVUTUXHYBDU-NSHDSACASA-N
XLogP1.37
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 60963440
(2R)-2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 78973558
(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)pentanamide
CID 61174632
(2R)-2-amino-N-(2-cyanoethyl)-N-ethyl-3-methylbutanamide
CID 79012369
(2R)-2-amino-N-(2-cyanoethyl)-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 103929355
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)butanediamide
CID 54873716
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
CID 107026876
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide
CID 54873679
N-(2-cyanoethyl)-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 60659898
N-(2-cyanoethyl)-2-methyl-N-(2-methylpropyl)pentanamide
CID 60659959
(2S)-2-amino-N-(2-methoxyethyl)-3-methyl-N-(2-methylpropyl)butanamide
CID 61162971
(2R)-2-amino-N,N-bis(2-cyanoethyl)-4-methylpentanamide
CID 93376202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide (CID 61162671) is (2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide is CC(C)CN(CCC#N)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide?
The InChIKey is ACOAVUTUXHYBDU-NSHDSACASA-N. The full InChI is InChI=1S/C12H23N3O/c1-9(2)8-15(7-5-6-13)12(16)11(14)10(3)4/h9-11H,5,7-8,14H2,1-4H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide?
(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide has a molecular weight of 225.34 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 61162671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).