[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H27N3O6S — CID 8558759

IUPAC[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H27N3O6S/c1-12(16(23)20-18(25)21-19(2,3)4)28-17(24)15-10-13-8-6-7-9-14(13)11-22(15)29(5,26)27/h6-9,12,15H,10-11H2,1-5H3,(H2,20,21,23,25)/t12-,15+/m1/s1
InChIKeyZQMBJOVVFMMDLN-DOMZBBRYSA-N
MW425.51 g/mol
LogP0.93
Rot. Bonds4

About [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8558759) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8558759
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H27N3O6S/c1-12(16(23)20-18(25)21-19(2,3)4)28-17(24)15-10-13-8-6-7-9-14(13)11-22(15)29(5,26)27/h6-9,12,15H,10-11H2,1-5H3,(H2,20,21,23,25)/t12-,15+/m1/s1
InChIKeyZQMBJOVVFMMDLN-DOMZBBRYSA-N
XLogP0.93
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8558717
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 41295207
methyl (3R)-2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758250
(1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42899220
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8635466
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894
azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
CID 51147501
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55420124
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42899219
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4832979
lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide
CID 159632643

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8558759) is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is C[C@@H](OC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ZQMBJOVVFMMDLN-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-12(16(23)20-18(25)21-19(2,3)4)28-17(24)15-10-13-8-6-7-9-14(13)11-22(15)29(5,26)27/h6-9,12,15H,10-11H2,1-5H3,(H2,20,21,23,25)/t12-,15+/m1/s1.
What are the key properties of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8558759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).