tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H40N2O6 — CID 68828668

IUPACtert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40N2O6/c1-22(2,3)31-19(27)18(13-25-20(28)32-23(4,5)6)26-21(29)30-14-24-10-15-7-16(11-24)9-17(8-15)12-24/h15-18H,7-14H2,1-6H3,(H,25,28)(H,26,29)/t15?,16?,17?,18-,24?/m0/s1
InChIKeyAJUDCUMCCJRTSA-JNYXMARXSA-N
MW452.59 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 68828668) has the molecular formula C24H40N2O6 and a molecular weight of 452.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID68828668
Molecular FormulaC24H40N2O6
Molecular Weight452.59 g/mol
Exact Mass452.29
IUPAC Nametert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40N2O6/c1-22(2,3)31-19(27)18(13-25-20(28)32-23(4,5)6)26-21(29)30-14-24-10-15-7-16(11-24)9-17(8-15)12-24/h15-18H,7-14H2,1-6H3,(H,25,28)(H,26,29)/t15?,16?,17?,18-,24?/m0/s1
InChIKeyAJUDCUMCCJRTSA-JNYXMARXSA-N
XLogP4.16
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 68828668) is tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is AJUDCUMCCJRTSA-JNYXMARXSA-N. The full InChI is InChI=1S/C24H40N2O6/c1-22(2,3)31-19(27)18(13-25-20(28)32-23(4,5)6)26-21(29)30-14-24-10-15-7-16(11-24)9-17(8-15)12-24/h15-18H,7-14H2,1-6H3,(H,25,28)(H,26,29)/t15?,16?,17?,18-,24?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 452.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 68828668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).