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

C19H33NO7 — CID 10905171

IUPACtert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)[C@H](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/t13-/m0/s1
InChIKeyHJWISYMIYDQEQY-ZDUSSCGKSA-N
MW387.47 g/mol
LogP3.85
Rot. Bonds5

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

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (PubChem CID 10905171) has the molecular formula C19H33NO7 and a molecular weight of 387.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
PubChem CID10905171
Molecular FormulaC19H33NO7
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)[C@H](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/t13-/m0/s1
InChIKeyHJWISYMIYDQEQY-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (CID 10905171) is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)[C@H](CCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The InChIKey is HJWISYMIYDQEQY-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
tert-butyl (2S)-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 (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 10905171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).