tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate

C19H33NO7 — CID 14582140

IUPACtert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO7/c1-17(2,3)25-14(22)13(11-10-12-21)20(15(23)26-18(4,5)6)16(24)27-19(7,8)9/h12-13H,10-11H2,1-9H3
InChIKeyHJWISYMIYDQEQY-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate

tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (PubChem CID 14582140) has the molecular formula C19H33NO7 and a molecular weight of 387.47 g/mol. Its IUPAC name is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
PubChem CID14582140
Molecular FormulaC19H33NO7
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC Nametert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO7/c1-17(2,3)25-14(22)13(11-10-12-21)20(15(23)26-18(4,5)6)16(24)27-19(7,8)9/h12-13H,10-11H2,1-9H3
InChIKeyHJWISYMIYDQEQY-UHFFFAOYSA-N
XLogP3.85
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.85
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

methyl (2S)-2-{bis[(tert-butoxy)carbonyl]amino}-5-oxopentanoate
CID 10980878
Dimethyl (S)-2-[Bis(Boc)amino]pentanedioate
CID 10643187
(S)-tert-butyl 2-(bis(tert-butoxycarbonyl)amino)-5-oxopentanoate
CID 10905171
N,N-Diboc 1-O-t-Butyl 6-Dehydroxy L-Glutamic Acid
CID 73292631
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate
CID 12003936
ethyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 12164874
ethyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 12164875
tert-butyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate
CID 16082287
dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 10937649
(S)-1-tert-Butyl 5-methyl 2-(bis(tert-butoxycarbonyl)amino)pentanedioate
CID 11165987
dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 11449523
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15814358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (CID 14582140) is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)C(CCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The InChIKey is HJWISYMIYDQEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO7/c1-17(2,3)25-14(22)13(11-10-12-21)20(15(23)26-18(4,5)6)16(24)27-19(7,8)9/h12-13H,10-11H2,1-9H3.
What are the key properties of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate has a molecular weight of 387.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 14582140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).