benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate

C28H34N2O6 — CID 138626341

IUPACbenzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)OCc1ccccc1)C1CCOCC1
InChIInChI=1S/C28H34N2O6/c1-28(2,3)36-27(33)29-23(20-13-15-34-16-14-20)25(31)30-17-21-11-7-8-12-22(21)24(30)26(32)35-18-19-9-5-4-6-10-19/h4-12,20,23-24H,13-18H2,1-3H3,(H,29,33)/t23?,24-/m0/s1
InChIKeyRTJLTOXFNMGOBS-CGAIIQECSA-N
MW494.59 g/mol
LogP4.13
Rot. Bonds6

About benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate

benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate (PubChem CID 138626341) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate
PubChem CID138626341
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Namebenzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)OCc1ccccc1)C1CCOCC1
InChIInChI=1S/C28H34N2O6/c1-28(2,3)36-27(33)29-23(20-13-15-34-16-14-20)25(31)30-17-21-11-7-8-12-22(21)24(30)26(32)35-18-19-9-5-4-6-10-19/h4-12,20,23-24H,13-18H2,1-3H3,(H,29,33)/t23?,24-/m0/s1
InChIKeyRTJLTOXFNMGOBS-CGAIIQECSA-N
XLogP4.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane
CID 145399632
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726
benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate
CID 118677402
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
benzyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59677764
2-(oxolan-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309313
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
1-O-benzyl 2-O-tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 121316327
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273

Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate?
The IUPAC name of benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate (CID 138626341) is benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate.
What is the SMILES notation for benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate?
The canonical SMILES for benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate is CC(C)(C)OC(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)OCc1ccccc1)C1CCOCC1.
What is the InChIKey of benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate?
The InChIKey is RTJLTOXFNMGOBS-CGAIIQECSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-28(2,3)36-27(33)29-23(20-13-15-34-16-14-20)25(31)30-17-21-11-7-8-12-22(21)24(30)26(32)35-18-19-9-5-4-6-10-19/h4-12,20,23-24H,13-18H2,1-3H3,(H,29,33)/t23?,24-/m0/s1.
What are the key properties of benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate?
benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 138626341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).