methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C20H35N3O6 — CID 164544218

IUPACmethyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCCNC1=O)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H35N3O6/c1-19(2,3)23(15(24)12-22-18(27)29-20(4,5)6)14(17(26)28-7)11-13-9-8-10-21-16(13)25/h13-14H,8-12H2,1-7H3,(H,21,25)(H,22,27)/t13-,14?/m0/s1
InChIKeyIQSQDFYOWZVGIM-LSLKUGRBSA-N
MW413.52 g/mol
LogP1.60
Rot. Bonds6

About methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 164544218) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
PubChem CID164544218
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Namemethyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCCNC1=O)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H35N3O6/c1-19(2,3)23(15(24)12-22-18(27)29-20(4,5)6)14(17(26)28-7)11-13-9-8-10-21-16(13)25/h13-14H,8-12H2,1-7H3,(H,21,25)(H,22,27)/t13-,14?/m0/s1
InChIKeyIQSQDFYOWZVGIM-LSLKUGRBSA-N
XLogP1.60
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The IUPAC name of methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 164544218) is methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is COC(=O)C(C[C@@H]1CCCNC1=O)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The InChIKey is IQSQDFYOWZVGIM-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H35N3O6/c1-19(2,3)23(15(24)12-22-18(27)29-20(4,5)6)14(17(26)28-7)11-13-9-8-10-21-16(13)25/h13-14H,8-12H2,1-7H3,(H,21,25)(H,22,27)/t13-,14?/m0/s1.
What are the key properties of methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 413.52 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 164544218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).