tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate

C26H32N2O5 — CID 142156479

IUPACtert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)[C@@H](Cc1ccc(C)cc1)NC(=O)CC1c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O5/c1-17-10-12-18(13-11-17)14-21(24(30)32-5)27-23(29)15-22-20-9-7-6-8-19(20)16-28(22)25(31)33-26(2,3)4/h6-13,21-22H,14-16H2,1-5H3,(H,27,29)/t21-,22?/m1/s1
InChIKeyABHYKVJWJAHRTM-ZMFCMNQTSA-N
MW452.55 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 142156479) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID142156479
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nametert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)[C@@H](Cc1ccc(C)cc1)NC(=O)CC1c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O5/c1-17-10-12-18(13-11-17)14-21(24(30)32-5)27-23(29)15-22-20-9-7-6-8-19(20)16-28(22)25(31)33-26(2,3)4/h6-13,21-22H,14-16H2,1-5H3,(H,27,29)/t21-,22?/m1/s1
InChIKeyABHYKVJWJAHRTM-ZMFCMNQTSA-N
XLogP4.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
CID 71134908
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
tert-butyl 4-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355763
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
(2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid
CID 58777852
dimethyl (2S)-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanedioate
CID 44612802
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58786343
tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid
CID 70445877
methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 7096935
tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate (CID 142156479) is tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate is COC(=O)[C@@H](Cc1ccc(C)cc1)NC(=O)CC1c2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ABHYKVJWJAHRTM-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-17-10-12-18(13-11-17)14-21(24(30)32-5)27-23(29)15-22-20-9-7-6-8-19(20)16-28(22)25(31)33-26(2,3)4/h6-13,21-22H,14-16H2,1-5H3,(H,27,29)/t21-,22?/m1/s1.
What are the key properties of tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 142156479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).