[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate

C22H24N2O4 — CID 9363839

IUPAC[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H24N2O4/c1-15-6-5-9-18(12-15)21(26)23-13-20(25)28-16(2)22(27)24-11-10-17-7-3-4-8-19(17)14-24/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyNFHUUDNHLIDXHN-INIZCTEOSA-N
MW380.44 g/mol
LogP2.24
Rot. Bonds5

About [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 9363839) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
PubChem CID9363839
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H24N2O4/c1-15-6-5-9-18(12-15)21(26)23-13-20(25)28-16(2)22(27)24-11-10-17-7-3-4-8-19(17)14-24/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyNFHUUDNHLIDXHN-INIZCTEOSA-N
XLogP2.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate with MolForge

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Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662636
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3-methylbenzoyl)amino]acetate
CID 46789775
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791657
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814523
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997623
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783234
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904588
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363857
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882223
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8922898
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269586

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate (CID 9363839) is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate is Cc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is NFHUUDNHLIDXHN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-6-5-9-18(12-15)21(26)23-13-20(25)28-16(2)22(27)24-11-10-17-7-3-4-8-19(17)14-24/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 380.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 9363839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).