benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C22H32N2O7 — CID 86648876

IUPACbenzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)NC(CCC=O)(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H32N2O7/c1-20(2,3)30-18(27)23-22(13-10-14-25,24-19(28)31-21(4,5)6)17(26)29-15-16-11-8-7-9-12-16/h7-9,11-12,14H,10,13,15H2,1-6H3,(H,23,27)(H,24,28)
InChIKeyQSROPABYBYYNRL-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.45
Rot. Bonds8

About benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 86648876) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID86648876
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Namebenzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)NC(CCC=O)(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H32N2O7/c1-20(2,3)30-18(27)23-22(13-10-14-25,24-19(28)31-21(4,5)6)17(26)29-15-16-11-8-7-9-12-16/h7-9,11-12,14H,10,13,15H2,1-6H3,(H,23,27)(H,24,28)
InChIKeyQSROPABYBYYNRL-UHFFFAOYSA-N
XLogP3.45
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate
CID 57319144
tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate
CID 11068916
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 140700315
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 86648876) is benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(C)(C)OC(=O)NC(CCC=O)(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is QSROPABYBYYNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-20(2,3)30-18(27)23-22(13-10-14-25,24-19(28)31-21(4,5)6)17(26)29-15-16-11-8-7-9-12-16/h7-9,11-12,14H,10,13,15H2,1-6H3,(H,23,27)(H,24,28).
What are the key properties of benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 436.51 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 86648876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).