(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide

C16H29N3O2 — CID 82963322

IUPAC(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H29N3O2/c1-11(2)15(17)16(21)18-9-14(20)19-8-7-12-5-3-4-6-13(12)10-19/h11-13,15H,3-10,17H2,1-2H3,(H,18,21)/t12?,13?,15-/m0/s1
InChIKeyTXCPSDKTCXDYTH-PIMMBPRGSA-N
MW295.43 g/mol
LogP1.12
Rot. Bonds4

About (2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide

(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide (PubChem CID 82963322) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide
PubChem CID82963322
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H29N3O2/c1-11(2)15(17)16(21)18-9-14(20)19-8-7-12-5-3-4-6-13(12)10-19/h11-13,15H,3-10,17H2,1-2H3,(H,18,21)/t12?,13?,15-/m0/s1
InChIKeyTXCPSDKTCXDYTH-PIMMBPRGSA-N
XLogP1.12
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962160
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea
CID 66794701
(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82959424
(2S)-2-amino-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82961583
(2S)-2-amino-N-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 82963766
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone
CID 113220942
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea
CID 66794702
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
CID 43620385
(2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962022
(2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962152
(2S)-2-amino-3-methyl-N-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]butanamide
CID 102743749
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone
CID 78914134

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide?
The IUPAC name of (2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide (CID 82963322) is (2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide?
The canonical SMILES for (2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of (2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide?
The InChIKey is TXCPSDKTCXDYTH-PIMMBPRGSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-11(2)15(17)16(21)18-9-14(20)19-8-7-12-5-3-4-6-13(12)10-19/h11-13,15H,3-10,17H2,1-2H3,(H,18,21)/t12?,13?,15-/m0/s1.
What are the key properties of (2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide?
(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide has a molecular weight of 295.43 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide is sourced from PubChem (CID 82963322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).