tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C20H36N2O7 — CID 164675733

IUPACtert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESC[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O7/c1-12(16(25)28-19(5,6)7)21-15(24)13(11-14(23)27-18(2,3)4)22-17(26)29-20(8,9)10/h12-13H,11H2,1-10H3,(H,21,24)(H,22,26)/t12-,13-/m0/s1
InChIKeyQLLOEIFHFVAYPU-STQMWFEESA-N
MW416.52 g/mol
LogP2.46
Rot. Bonds6

About tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 164675733) has the molecular formula C20H36N2O7 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate
PubChem CID164675733
Molecular FormulaC20H36N2O7
Molecular Weight416.52 g/mol
Exact Mass416.25
IUPAC Nametert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESC[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O7/c1-12(16(25)28-19(5,6)7)21-15(24)13(11-14(23)27-18(2,3)4)22-17(26)29-20(8,9)10/h12-13H,11H2,1-10H3,(H,21,24)(H,22,26)/t12-,13-/m0/s1
InChIKeyQLLOEIFHFVAYPU-STQMWFEESA-N
XLogP2.46
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 164675733) is tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate is C[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is QLLOEIFHFVAYPU-STQMWFEESA-N. The full InChI is InChI=1S/C20H36N2O7/c1-12(16(25)28-19(5,6)7)21-15(24)13(11-14(23)27-18(2,3)4)22-17(26)29-20(8,9)10/h12-13H,11H2,1-10H3,(H,21,24)(H,22,26)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 416.52 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 164675733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).