benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate

C22H31NO7 — CID 58890811

IUPACbenzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO7/c1-21(2,3)29-19(26)23(20(27)30-22(4,5)6)17(13-10-14-24)18(25)28-15-16-11-8-7-9-12-16/h7-9,11-12,14,17H,10,13,15H2,1-6H3/t17-/m1/s1
InChIKeyMTIFZHHXZBCEMJ-QGZVFWFLSA-N
MW421.49 g/mol
LogP4.25
Rot. Bonds7

About benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate

benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (PubChem CID 58890811) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
PubChem CID58890811
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Namebenzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO7/c1-21(2,3)29-19(26)23(20(27)30-22(4,5)6)17(13-10-14-24)18(25)28-15-16-11-8-7-9-12-16/h7-9,11-12,14,17H,10,13,15H2,1-6H3/t17-/m1/s1
InChIKeyMTIFZHHXZBCEMJ-QGZVFWFLSA-N
XLogP4.25
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
CID 10993087
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
CID 67506291
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate
CID 22956972
benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 21074486
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (CID 58890811) is benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CCC=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The InChIKey is MTIFZHHXZBCEMJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31NO7/c1-21(2,3)29-19(26)23(20(27)30-22(4,5)6)17(13-10-14-24)18(25)28-15-16-11-8-7-9-12-16/h7-9,11-12,14,17H,10,13,15H2,1-6H3/t17-/m1/s1.
What are the key properties of benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate has a molecular weight of 421.49 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 58890811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).