tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate

C20H35NO7 — CID 73292631

IUPACtert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO7/c1-18(2,3)26-15(23)14(12-10-11-13-22)21(16(24)27-19(4,5)6)17(25)28-20(7,8)9/h13-14H,10-12H2,1-9H3/t14-/m0/s1
InChIKeyKCLHRAVWLXGXKC-AWEZNQCLSA-N
MW401.50 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate (PubChem CID 73292631) has the molecular formula C20H35NO7 and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate
PubChem CID73292631
Molecular FormulaC20H35NO7
Molecular Weight401.50 g/mol
Exact Mass401.24
IUPAC Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO7/c1-18(2,3)26-15(23)14(12-10-11-13-22)21(16(24)27-19(4,5)6)17(25)28-20(7,8)9/h13-14H,10-12H2,1-9H3/t14-/m0/s1
InChIKeyKCLHRAVWLXGXKC-AWEZNQCLSA-N
XLogP4.24
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.24
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'}, {'alert_name': 'Aliphatic_long_chain', '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]-6-oxohexanoate?
The IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate (CID 73292631) is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate?
The canonical SMILES for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate is CC(C)(C)OC(=O)[C@H](CCCC=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]-6-oxohexanoate?
The InChIKey is KCLHRAVWLXGXKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H35NO7/c1-18(2,3)26-15(23)14(12-10-11-13-22)21(16(24)27-19(4,5)6)17(25)28-20(7,8)9/h13-14H,10-12H2,1-9H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate?
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate has a molecular weight of 401.50 g/mol, XLogP of 4.24, 6 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]-6-oxohexanoate is sourced from PubChem (CID 73292631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).