benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate

C27H36N2O6 — CID 10743475

IUPACbenzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate
SMILESCC(C)CN(C(=O)O[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O6/c1-20(2)18-29(28(6)25(31)35-27(3,4)5)26(32)34-23(17-21-13-9-7-10-14-21)24(30)33-19-22-15-11-8-12-16-22/h7-16,20,23H,17-19H2,1-6H3/t23-/m1/s1
InChIKeyLTGJCUAWAYVGTE-HSZRJFAPSA-N
MW484.59 g/mol
LogP5.22
Rot. Bonds8

About benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate

benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate (PubChem CID 10743475) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate
PubChem CID10743475
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Namebenzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate
SMILESCC(C)CN(C(=O)O[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O6/c1-20(2)18-29(28(6)25(31)35-27(3,4)5)26(32)34-23(17-21-13-9-7-10-14-21)24(30)33-19-22-15-11-8-12-16-22/h7-16,20,23H,17-19H2,1-6H3/t23-/m1/s1
InChIKeyLTGJCUAWAYVGTE-HSZRJFAPSA-N
XLogP5.22
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate
CID 18639004
benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate
CID 18639022
benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
CID 15606069
benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate
CID 54215648
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
[3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 122703387
benzyl (2R)-2-[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920072
benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate
CID 135009315
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
[3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 122703375
(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl) 4-methyl-2-(methylamino)pentanoate
CID 85383301

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate?
The IUPAC name of benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate (CID 10743475) is benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate.
What is the SMILES notation for benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate?
The canonical SMILES for benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate is CC(C)CN(C(=O)O[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate?
The InChIKey is LTGJCUAWAYVGTE-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-20(2)18-29(28(6)25(31)35-27(3,4)5)26(32)34-23(17-21-13-9-7-10-14-21)24(30)33-19-22-15-11-8-12-16-22/h7-16,20,23H,17-19H2,1-6H3/t23-/m1/s1.
What are the key properties of benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate?
benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate has a molecular weight of 484.59 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 10743475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).