tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate

C24H38N2O6 — CID 52944879

IUPACtert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O6/c1-22(2,3)30-17-12-10-16(11-13-17)14-18(26-21(29)32-24(7,8)9)20(28)25-15-19(27)31-23(4,5)6/h10-13,18H,14-15H2,1-9H3,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyZRZWIOBXVCCWRN-SFHVURJKSA-N
MW450.58 g/mol
LogP3.76
Rot. Bonds7

About tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate

tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate (PubChem CID 52944879) has the molecular formula C24H38N2O6 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate
PubChem CID52944879
Molecular FormulaC24H38N2O6
Molecular Weight450.58 g/mol
Exact Mass450.27
IUPAC Nametert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O6/c1-22(2,3)30-17-12-10-16(11-13-17)14-18(26-21(29)32-24(7,8)9)20(28)25-15-19(27)31-23(4,5)6/h10-13,18H,14-15H2,1-9H3,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyZRZWIOBXVCCWRN-SFHVURJKSA-N
XLogP3.76
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate (CID 52944879) is tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate?
The InChIKey is ZRZWIOBXVCCWRN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H38N2O6/c1-22(2,3)30-17-12-10-16(11-13-17)14-18(26-21(29)32-24(7,8)9)20(28)25-15-19(27)31-23(4,5)6/h10-13,18H,14-15H2,1-9H3,(H,25,28)(H,26,29)/t18-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate?
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate has a molecular weight of 450.58 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate is sourced from PubChem (CID 52944879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).