(2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide

C14H25N3O3 — CID 104921264

IUPAC(2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide
SMILESCOCC1=CCN(C(=O)CNC(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C14H25N3O3/c1-10(2)13(15)14(19)16-8-12(18)17-6-4-11(5-7-17)9-20-3/h4,10,13H,5-9,15H2,1-3H3,(H,16,19)/t13-/m0/s1
InChIKeyIDAPECOALCQNMA-ZDUSSCGKSA-N
MW283.37 g/mol
LogP-0.11
Rot. Bonds6

About (2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide (PubChem CID 104921264) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide
PubChem CID104921264
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name(2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide
SMILESCOCC1=CCN(C(=O)CNC(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C14H25N3O3/c1-10(2)13(15)14(19)16-8-12(18)17-6-4-11(5-7-17)9-20-3/h4,10,13H,5-9,15H2,1-3H3,(H,16,19)/t13-/m0/s1
InChIKeyIDAPECOALCQNMA-ZDUSSCGKSA-N
XLogP-0.11
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 114409782
(2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide
CID 58669385
(2S,5R)-5-(allyloxyamino)-4-(methoxymethyl)-1,2,5,6-tetrahydropyridine-2-carboxamide
CID 89851857
(2S)-N-[(2S)-1-[[(3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide
CID 90874775
4-(Methoxymethyl)-3-(prop-2-enoxyamino)-1,2,3,6-tetrahydropyridine-6-carboxamide
CID 123168175
(6S)-4-(methoxymethyl)-3-(prop-2-enoxyamino)-1,2,3,6-tetrahydropyridine-6-carboxamide
CID 132264899
(2S)-2-amino-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3-dimethylbutanamide
CID 143023877
(E,2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide
CID 153306836
(E,2S)-2-acetamido-N-(2-methylpropyl)-6-propoxyhex-4-enamide
CID 156566769
(E,2S)-2-acetamido-6-ethoxy-N-(2-methylpropyl)hex-4-enamide
CID 156566771
(2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide
CID 159604918
(E,2S)-2-acetamido-6-ethoxy-N-ethyl-N-methylhex-4-enamide
CID 168939133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide (CID 104921264) is (2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide is COCC1=CCN(C(=O)CNC(=O)[C@@H](N)C(C)C)CC1.
What is the InChIKey of (2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is IDAPECOALCQNMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-10(2)13(15)14(19)16-8-12(18)17-6-4-11(5-7-17)9-20-3/h4,10,13H,5-9,15H2,1-3H3,(H,16,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 283.37 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 104921264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).