methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate

C23H34N4O5 — CID 52829911

IUPACmethyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(Cc1ccccc1)Cc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C23H34N4O5/c1-16(19(28)30-7)13-27(14-17-11-9-8-10-12-17)15-18-24-20(26-32-18)23(5,6)25-21(29)31-22(2,3)4/h8-12,16H,13-15H2,1-7H3,(H,25,29)/t16-/m1/s1
InChIKeyMTJLASQBYAEKPP-MRXNPFEDSA-N
MW446.55 g/mol
LogP3.64
Rot. Bonds9

About methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate

methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate (PubChem CID 52829911) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate
PubChem CID52829911
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Namemethyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(Cc1ccccc1)Cc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C23H34N4O5/c1-16(19(28)30-7)13-27(14-17-11-9-8-10-12-17)15-18-24-20(26-32-18)23(5,6)25-21(29)31-22(2,3)4/h8-12,16H,13-15H2,1-7H3,(H,25,29)/t16-/m1/s1
InChIKeyMTJLASQBYAEKPP-MRXNPFEDSA-N
XLogP3.64
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate
CID 94178799
methyl (2R)-3-[benzyl-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]-2-methylpropanoate
CID 94799712
tert-butyl N-[2-[5-[(4-hydroxy-2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate
CID 146142992
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate
CID 94822704
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate
CID 121345421
tert-butyl N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]carbamate
CID 101095799
methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate
CID 51107101
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate (CID 52829911) is methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate is COC(=O)[C@H](C)CN(Cc1ccccc1)Cc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1.
What is the InChIKey of methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate?
The InChIKey is MTJLASQBYAEKPP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-16(19(28)30-7)13-27(14-17-11-9-8-10-12-17)15-18-24-20(26-32-18)23(5,6)25-21(29)31-22(2,3)4/h8-12,16H,13-15H2,1-7H3,(H,25,29)/t16-/m1/s1.
What are the key properties of methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate?
methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate has a molecular weight of 446.55 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[benzyl-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoate is sourced from PubChem (CID 52829911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).