(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide

C13H18N4O — CID 79024967

IUPAC(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCC[C@H](N)C(=O)N(CCC#N)Cc1cccnc1
InChIInChI=1S/C13H18N4O/c1-2-12(15)13(18)17(8-4-6-14)10-11-5-3-7-16-9-11/h3,5,7,9,12H,2,4,8,10,15H2,1H3/t12-/m0/s1
InChIKeyFJXHHDRIQCCZTC-LBPRGKRZSA-N
MW246.31 g/mol
LogP1.06
Rot. Bonds6

About (2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide

(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 79024967) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
PubChem CID79024967
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCC[C@H](N)C(=O)N(CCC#N)Cc1cccnc1
InChIInChI=1S/C13H18N4O/c1-2-12(15)13(18)17(8-4-6-14)10-11-5-3-7-16-9-11/h3,5,7,9,12H,2,4,8,10,15H2,1H3/t12-/m0/s1
InChIKeyFJXHHDRIQCCZTC-LBPRGKRZSA-N
XLogP1.06
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 43650188
2-amino-N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43185872
2-(aminomethyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 65225689
N-(2-cyanoethyl)-3-(ethylamino)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 62851804
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037
4-amino-N-(2-cyanoethyl)-3-methoxy-N-(pyridin-3-ylmethyl)butanamide
CID 103154249
(2S)-N-(2-cyanoethyl)-2-(2-cyanophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 95042307
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
3-amino-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
CID 64896517
2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
(2S,3S)-2-amino-N-[2-(dimethylamino)ethyl]-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 61162699
2-(1-aminocyclobutyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 79852125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide (CID 79024967) is (2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide is CC[C@H](N)C(=O)N(CCC#N)Cc1cccnc1.
What is the InChIKey of (2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is FJXHHDRIQCCZTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-12(15)13(18)17(8-4-6-14)10-11-5-3-7-16-9-11/h3,5,7,9,12H,2,4,8,10,15H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide?
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 246.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 79024967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).