methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate

C17H24N2O3 — CID 51824958

IUPACmethyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)N1CCc2ccccc2C1)C(=O)OC
InChIInChI=1S/C17H24N2O3/c1-4-12(2)15(16(20)22-3)18-17(21)19-10-9-13-7-5-6-8-14(13)11-19/h5-8,12,15H,4,9-11H2,1-3H3,(H,18,21)/t12-,15-/m1/s1
InChIKeyNNMIXCYAZIILED-IUODEOHRSA-N
MW304.39 g/mol
LogP2.34
Rot. Bonds4

About methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate

methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate (PubChem CID 51824958) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
PubChem CID51824958
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)N1CCc2ccccc2C1)C(=O)OC
InChIInChI=1S/C17H24N2O3/c1-4-12(2)15(16(20)22-3)18-17(21)19-10-9-13-7-5-6-8-14(13)11-19/h5-8,12,15H,4,9-11H2,1-3H3,(H,18,21)/t12-,15-/m1/s1
InChIKeyNNMIXCYAZIILED-IUODEOHRSA-N
XLogP2.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate with MolForge

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Related Compounds

N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate
CID 92508435
methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate
CID 7646734
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate
CID 58724097
(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid
CID 79009555
N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108871103
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-ethylbutanamide
CID 110349007
6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40946829
3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153624

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate?
The IUPAC name of methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate (CID 51824958) is methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate?
The canonical SMILES for methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate is CC[C@@H](C)[C@@H](NC(=O)N1CCc2ccccc2C1)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate?
The InChIKey is NNMIXCYAZIILED-IUODEOHRSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-12(2)15(16(20)22-3)18-17(21)19-10-9-13-7-5-6-8-14(13)11-19/h5-8,12,15H,4,9-11H2,1-3H3,(H,18,21)/t12-,15-/m1/s1.
What are the key properties of methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate?
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate has a molecular weight of 304.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate is sourced from PubChem (CID 51824958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).