[S-(R,R)]-2-[2-tert-Butyloxycarbonylamino-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid Phenylmethyl Ester

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Basic information

CAS: 92829-12-4
Standard SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1ccccc1
InChIKey: SPTDDNAKFOMLRS-UWJYYQICSA-N
Molecular formula: C25H30N2O5
Average molar mass: 438.5 g/mol
Monoisotopic mass: 438.21547206

Names & identifiers

Preferred name: [S-(R*,R*)]-2-[2-tert-Butyloxycarbonylamino-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid Phenylmethyl Ester
IUPAC: benzyl (3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
English name: [S-(R*,R*)]-2-[2-[[(1,1-DiMethylethoxy)carbonyl]aMino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid PhenylMethyl
Molecular formula: C25H30N2O5
Molecular weight: 438.52

Names & synonyms

92829-12-4[S-(R*,R*)]-2-[2-tert-Butyloxycarbonylamino-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid Phenylmethyl Esterbenzyl (3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate[S-(R*,R*)]-2-[2-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid Phenylmethyl EsterCID 18596103SCHEMBL10842684DTXSID70595074Benzyl (S)-2-((tert-butoxycarbonyl)-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate[S-(R*,R*)]-2-[2-tert-Butyloxycarbonylamino-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic[S-(R,R)]-2-[2-tert-Butyloxycarbonylamino-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid Phenylmethyl EsterBenzyl (3S)-2-[N-(tert-butoxycarbonyl)-L-alanyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate[S-(R*,R*)]-2-[2-[[(1,1-DiMethylethoxy)carbonyl]aMino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid PhenylMethyl

Show more names

3-Isoquinolinecarboxylic acid, 2-[2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, phenylmethyl ester, [S-(R*,R*)]- (9CI)

Database identifiers

CAS: 92829-12-4
PubChem CID: 18596103
DTXSID: DTXSID70595074

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 84.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 32
Formal charge: 0
Complexity: 668

Physicochemical properties

solubility: Dichloromethane, Ethyl Acetate, Methanol
form: Solid
color: White

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Compound notes

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