2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide

C12H23N3O3S — CID 54873679

IUPAC2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide
SMILESCC(C)CN(CCC#N)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C12H23N3O3S/c1-10(2)9-15(7-4-6-13)12(16)11(14)5-8-19(3,17)18/h10-11H,4-5,7-9,14H2,1-3H3
InChIKeyDKORNPPEGNUOIC-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.15
Rot. Bonds8

About 2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide

2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide (PubChem CID 54873679) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide
PubChem CID54873679
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide
SMILESCC(C)CN(CCC#N)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C12H23N3O3S/c1-10(2)9-15(7-4-6-13)12(16)11(14)5-8-19(3,17)18/h10-11H,4-5,7-9,14H2,1-3H3
InChIKeyDKORNPPEGNUOIC-UHFFFAOYSA-N
XLogP0.15
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)butanediamide
CID 54873716
2-amino-N,N-bis(3-methylbutyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119955717
(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)butanamide
CID 61162671
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-phenylbutanamide
CID 114926898
(2R)-2-amino-N,N-bis(2-cyanoethyl)-4-methylpentanamide
CID 93376202
(2R)-2-amino-N-(2-cyanoethyl)-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 103929355
(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)pentanamide
CID 61174632
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
CID 107026876
ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate
CID 60947867
N-(2-cyanoethyl)-2-methyl-N-(2-methylpropyl)pentanamide
CID 60659959

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide (CID 54873679) is 2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide is CC(C)CN(CCC#N)C(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide?
The InChIKey is DKORNPPEGNUOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-10(2)9-15(7-4-6-13)12(16)11(14)5-8-19(3,17)18/h10-11H,4-5,7-9,14H2,1-3H3.
What are the key properties of 2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide?
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide has a molecular weight of 289.40 g/mol, XLogP of 0.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 54873679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).