phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate

C21H24N2O3 — CID 110349033

IUPACphenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O3/c1-15(2)19(22-21(25)26-18-10-4-3-5-11-18)20(24)23-13-12-16-8-6-7-9-17(16)14-23/h3-11,15,19H,12-14H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyGHVMFVKXWSYFLC-IBGZPJMESA-N
MW352.43 g/mol
LogP3.38
Rot. Bonds4

About phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate

phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 110349033) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID110349033
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namephenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O3/c1-15(2)19(22-21(25)26-18-10-4-3-5-11-18)20(24)23-13-12-16-8-6-7-9-17(16)14-23/h3-11,15,19H,12-14H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyGHVMFVKXWSYFLC-IBGZPJMESA-N
XLogP3.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110348968
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-ethylbutanamide
CID 110349007
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47008426
3-chloro-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 110349024
(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 14186251
phenyl N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamate
CID 115596760
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide
CID 110349040
phenyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 18972767
N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7096893
(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid
CID 79009555
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 17457450
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859658

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 110349033) is phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GHVMFVKXWSYFLC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15(2)19(22-21(25)26-18-10-4-3-5-11-18)20(24)23-13-12-16-8-6-7-9-17(16)14-23/h3-11,15,19H,12-14H2,1-2H3,(H,22,25)/t19-/m0/s1.
What are the key properties of phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 352.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 110349033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).